ChemSpider 2D Image | AH-7921 | C16H22Cl2N2O

AH-7921

  • Molecular FormulaC16H22Cl2N2O
  • Average mass329.265 Da
  • Monoisotopic mass328.110931 Da
  • ChemSpider ID163208

More details:






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

10BR7A0SO0
3,4-Dichlor-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-[(1-dimethylamino)cyclohexylmethyl]benzamide
3,4-Dichloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide [ACD/IUPAC Name]
3,4-Dichloro-N-{[1-(diméthylamino)cyclohexyl]méthyl}benzamide [French] [ACD/IUPAC Name]
55154-30-8 [RN]
AH-7921 [Wiki]
Benzamide, 3,4-dichloro-N-[[1-(dimethylamino)cyclohexyl]methyl]- [ACD/Index Name]
UNII:10BR7A0SO0
[55154-30-8]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH 7921 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.6±25.9 °C
Index of Refraction: 1.571
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 8.78
Polar Surface Area: 32 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 268.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.01E-007 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):  1.38
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.767E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0469
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0278
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9649
 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):  8.01E-005 Pa (6.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  49.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1701 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3283
      Log Koc:  3.516 

 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 = 2.705 (BCF = 507.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+008  hours   (1.388E+007 days)
    Half-Life from Model Lake : 3.633E+009  hours   (1.514E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       1.46e-005       2.98         1000       
   Water     3.66            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.58            3.89e+004    0          
     Persistence Time: 8.49e+003 hr




                    

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