ChemSpider 2D Image | Chlorphenoxamine | C18H22ClNO

Chlorphenoxamine

  • Molecular FormulaC18H22ClNO
  • Average mass303.826 Da
  • Monoisotopic mass303.138977 Da
  • ChemSpider ID6230

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Chlorphenoxamine [INN] [Wiki]
[1-(p-Chlorophenyl)-1-phenyl]ethyl (β-Dimethylaminoethyl) Ether
{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}dimethylamine
2-(α-(p-Chlorophenyl)-α-methylbenzyloxy)-N,N-dimethylethylamine
2-[(p-Chloro-α-methyl-α-phenylbenzyl)oxy]-N,N-dimethylethylamine
2-[1-(4-Chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[1-(4-Chlorophényl)-1-phényléthoxy]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-[1-(4-Chlorphenyl)-1-phenylethoxy]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-{[1-(4-Chlorophenyl)-1-phenylethyl]oxy}-N,N-dimethylethanamine
3UVD77BP8R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96I94WNU4R [DBID]
AIDS033078 [DBID]
AIDS-033078 [DBID]
BRN 2057618 [DBID]
  • Miscellaneous
    • Safety:

      D04AA34 Wikidata Q5103225
      IRRITANT Matrix Scientific 057751
      R06AA06 Wikidata Q5103225
    • Bio Activity:

      Chlorphenoxamine is an antihistamine and anticholinergic used as an antipruritic and antiparkinsonian agent. MedChem Express HY-B1607
      Chlorphenoxamine is an antihistamine and anticholinergic used as an antipruritic and antiparkinsonian agent. ;Target: Histamine Receptor MedChem Express HY-B1607
      GPCR/G protein MedChem Express HY-B1607
      GPCR/G protein; MedChem Express HY-B1607
      Histamine Receptor MedChem Express HY-B1607
  • Gas Chromatography
    • Retention Index (Kovats):

      2184 (estimated with error: 89) NIST Spectra mainlib_246811, replib_335352, replib_374020
    • Retention Index (Normal Alkane):

      2072 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77383; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2085.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 77383; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri
    • Retention Index (Linear):

      2095 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; 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: 77383; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) 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: 383.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.9±25.1 °C
Index of Refraction: 1.551
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 8.82
ACD/KOC (pH 5.5): 25.60
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 297.06
ACD/KOC (pH 7.4): 862.42
Polar Surface Area: 12 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 277.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-006  (Modified Grain method)
    BP  (exp database):  152.5 @ 0.05 mm Hg deg C
    Subcooled liquid VP: 4.24E-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):  30.5
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.479E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1880
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8676  (months      )
   Biowin4 (Primary Survey Model) :   2.7977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0273
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0599
 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):  0.00565 Pa (4.24E-005 mm Hg)
  Log Koa (Koawin est  ): 11.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000531 
       Octanol/air (Koa) model:  0.0261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0188 
       Mackay model           :  0.0407 
       Octanol/air (Koa) model:  0.676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3564 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.064E+004
      Log Koc:  4.315 

 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 = 2.537 (BCF = 344.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.804E+005  hours   (1.168E+004 days)
    Half-Life from Model Lake : 3.059E+006  hours   (1.274E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0133          2.28         1000       
   Water     9.23            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  4.49            1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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