ChemSpider 2D Image | homochlorcyclizine | C19H23ClN2

homochlorcyclizine

  • Molecular FormulaC19H23ClN2
  • Average mass314.852 Da
  • Monoisotopic mass314.154968 Da
  • ChemSpider ID3501

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Chlorodiphenylmethyl)-4-methyl-2,3,4,5,6,7-hexahydro-1,4-diazepine
1-(p-Chloro-a-phenylbenzyl)-4-methylhomopiperazine
1-[(4-Chlorophenyl)(phenyl)methyl]-4-methyl-1,4-diazepane [ACD/IUPAC Name]
1-[(4-Chlorophényl)(phényl)méthyl]-4-méthyl-1,4-diazépane [French] [ACD/IUPAC Name]
1-[(4-Chlorophenyl)phenylmethyl]hexahydro-4-methyl-1H-1,4-diazepine
1-[(4-Chlorphenyl)(phenyl)methyl]-4-methyl-1,4-diazepan [German] [ACD/IUPAC Name]
1H-1,4-Diazepine, 1- (p-chloro-α-phenylbenzyl)hexahydro-4-methyl-
1H-1,4-Diazepine, 1-[(4-chlorophenyl)phenylmethyl]hexahydro-4-methyl- [ACD/Index Name]
212-699-1 [EINECS]
848-53-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

934 [DBID]
N5MVC31W2N [DBID]
UNII:N5MVC31W2N [DBID]
BRN 0279626 [DBID]
MMV004168 [DBID]
NSC 25132 [DBID]
NSC169498 [DBID]
NSC25132 [DBID]
Prestwick0_000283 [DBID]
Prestwick1_000283 [DBID]
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  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2340.2 (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: 848533; 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
      2341.1 (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: 848533; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 403.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.1±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.55
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 16.23
ACD/KOC (pH 7.4): 81.42
Polar Surface Area: 6 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 280.4±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-007  (Modified Grain method)
    Subcooled liquid VP: 8.18E-006 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):  32.18
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.819E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1328
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8092  (months      )
   Biowin4 (Primary Survey Model) :   2.6570  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2248
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0031
 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):  0.00109 Pa (8.18E-006 mm Hg)
  Log Koa (Koawin est  ): 12.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0904 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7325 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.867E+005
      Log Koc:  5.587 

 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 = 2.458 (BCF = 287)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.528E+007  hours   (6.366E+005 days)
    Half-Life from Model Lake : 1.667E+008  hours   (6.945E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.000348        1.27         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.22            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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