ChemSpider 2D Image | chlorphenamine | C16H19ClN2

chlorphenamine

  • Molecular FormulaC16H19ClN2
  • Average mass274.789 Da
  • Monoisotopic mass274.123688 Da
  • ChemSpider ID2624

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(±)-Chlorpheniramine
[3-(4-chlorophenyl)-3-(2-pyridyl)propyl]dimethylamine
113-92-8 [RN]
2-[p-Chloro-a-(2-dimethylaminoethyl)benzyl]pyridine
2-pyridinepropanamine, g-(4-chlorophenyl)-N,N-dimethyl-
2-Pyridinepropanamine, γ-(4-chlorophenyl)-N,N-dimethyl-
2-Pyridinepropanamine, γ-(4-chlorophenyl)-N,N-dimethyl- [ACD/Index Name]
3-(4-Chlorophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine [ACD/IUPAC Name]
3-(4-Chlorophényl)-N,N-diméthyl-3-(2-pyridinyl)-1-propanamine [French] [ACD/IUPAC Name]
3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS033074 [DBID]
AIDS-033074 [DBID]
C06905 [DBID]
DivK1c_000596 [DBID]
HSDB 3032 [DBID]
KBio1_000596 [DBID]
NINDS_000596 [DBID]
Prestwick0_000117 [DBID]
Prestwick1_000117 [DBID]
SPBio_002073 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2023 (estimated with error: 89) NIST Spectra mainlib_292049, mainlib_342101, replib_379513, replib_232953, replib_250548, replib_335590, replib_235698, replib_247777
      2020 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 132229; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Maurer, H.; Pfleger, K., Identification and Differentiation of Alkylamine Antihistamines and Their Metabolites in Urine by Computerized Gas Chromatography-Mass Spectrometry, J. Chromatogr., 430, 1988, 31-41.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2004.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 280 C; CAS no: 132229; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hattori, H.; Yamada, T.; Suzuki, O., Gas Chromatography with Surface Ionization Detection in Forensic Analysis., J. Chromatogr. A, 674, 1994, 15-23.) NIST Spectra nist ri
      1998.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 280 C; CAS no: 132229; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hattori, H.; Yamamoto, S.; Iwata, M.; Takashima, E.; Yamada, T.; Suzuki, O., Determination of diphenylmethane antihistaminic drugs and their analogues in body fluids by gas chromatography with surface ionization detection, J. Chromatogr., 581, 1992, 213-218.) NIST Spectra nist ri
      2000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 132229; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74.) NIST Spectra nist ri
      2013.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 100C(2min) =>30C/min =>205C=>2.5C/min =>240C =>30C/min =>290C; CAS no: 132229; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sporkert, F.; Pragst, F., Use of headspace solid-phase microextraction (HS-SPME) in hair analysis for organic compounds, Forensic Sci. Int., 107, 2000, 129-148.) NIST Spectra nist ri
    • Retention Index (Linear):

      1985 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 132229; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 379.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.0±27.9 °C
Index of Refraction: 1.565
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 13.37
Polar Surface Area: 16 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 248.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82
    Log Kow (Exper. database match) =  3.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-005  (Modified Grain method)
    BP  (exp database):  142 @ 1 mm Hg deg C
    Subcooled liquid VP: 8.96E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4529
       log Kow used: 3.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5500 mg/L (37 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.47 mg/L
    Wat Sol (Exper. database match) =  5500.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.942E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (exp database)
  Log Kaw used:  -7.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1291
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8415  (months      )
   Biowin4 (Primary Survey Model) :   2.9107  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0619
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9519
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0119 Pa (8.96E-005 mm Hg)
  Log Koa (Koawin est  ): 11.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  0.0354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00899 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5413 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+005
      Log Koc:  5.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.903 (BCF = 79.91)
       log Kow used: 3.38 (expkow database)

 Volatilization from Water:
    Henry LC:  4.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+006  hours   (9.936E+004 days)
    Half-Life from Model Lake : 2.601E+007  hours   (1.084E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00195         3            1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.608           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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