ChemSpider 2D Image | 4-Chloro-N-[4-(4-dimethylaminomethyl-phenyl)-cyclohexyl]-N-methyl-benzamide | C23H29ClN2O

4-Chloro-N-[4-(4-dimethylaminomethyl-phenyl)-cyclohexyl]-N-methyl-benzamide

  • Molecular FormulaC23H29ClN2O
  • Average mass384.942 Da
  • Monoisotopic mass384.196838 Da
  • ChemSpider ID438658

More details:

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

4-Chlor-N-(4-{4-[(dimethylamino)methyl]phenyl}cyclohexyl)-N-methylbenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(4-{4-[(dimethylamino)methyl]phenyl}cyclohexyl)-N-methylbenzamide [ACD/IUPAC Name]
4-Chloro-N-(4-{4-[(diméthylamino)méthyl]phényl}cyclohexyl)-N-méthylbenzamide [French] [ACD/IUPAC Name]
4-Chloro-N-[4-(4-dimethylaminomethyl-phenyl)-cyclohexyl]-N-methyl-benzamide
Benzamide, 4-chloro-N-[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methyl- [ACD/Index Name]
N-(4-chlorobenzoyl)-N-methyl-4-(4-dimethylaminomethylphenyl)cyclohexylamine
175033-26-8 [RN]
1955507-35-3 [RN]
4-chloro-N-methyl-N-[(1r,4r)-4-{4-[(dimethylamino)methyl]phenyl}cyclohexyl]benzamide
MFCD30180624

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

AIDS163178 [DBID]
AIDS-163178 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.5±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 9.04
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 56.13
ACD/KOC (pH 7.4): 228.34
Polar Surface Area: 24 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 332.4±5.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-010  (Modified Grain method)
    Subcooled liquid VP: 6.27E-008 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):  0.1919
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -10.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4414
   Biowin2 (Non-Linear Model)     :   0.0314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7580  (months      )
   Biowin4 (Primary Survey Model) :   2.9759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2922
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7404
 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):  8.36E-006 Pa (6.27E-008 mm Hg)
  Log Koa (Koawin est  ): 15.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4750 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.608E+004
      Log Koc:  4.983 

 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 = 3.173 (BCF = 1490)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+009  hours   (7.538E+007 days)
    Half-Life from Model Lake : 1.973E+010  hours   (8.223E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       4.88e-005       2.13         1000       
   Water     6.04            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  19.7            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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