ChemSpider 2D Image | N-(Cyclopentylcarbamoyl)-N~2~-(2,3-dichlorobenzyl)-N~2~-methylglycinamide | C16H21Cl2N3O2

N-(Cyclopentylcarbamoyl)-N2-(2,3-dichlorobenzyl)-N2-methylglycinamide

  • Molecular FormulaC16H21Cl2N3O2
  • Average mass358.263 Da
  • Monoisotopic mass357.101074 Da
  • ChemSpider ID7329894

More details:

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

Acetamide, N-[(cyclopentylamino)carbonyl]-2-[[(2,3-dichlorophenyl)methyl]methylamino]- [ACD/Index Name]
N-(Cyclopentylcarbamoyl)-N2-(2,3-dichlorbenzyl)-N2-methylglycinamid [German] [ACD/IUPAC Name]
N-(Cyclopentylcarbamoyl)-N2-(2,3-dichlorobenzyl)-N2-methylglycinamide [ACD/IUPAC Name]
N-(Cyclopentylcarbamoyl)-N2-(2,3-dichlorobenzyl)-N2-méthylglycinamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 170.67
ACD/KOC (pH 5.5): 1252.90
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.32
ACD/KOC (pH 7.4): 1742.22
Polar Surface Area: 61 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 273.5±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-009 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):  2.892
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0069
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7394  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7122  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3161
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8311
 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):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 15.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7797 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3304
      Log Koc:  3.519 

 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 = 2.258 (BCF = 181.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.804E+009  hours   (3.252E+008 days)
    Half-Life from Model Lake : 8.514E+010  hours   (3.547E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.000201        2.65         1000       
   Water     4.25            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.19            3.89e+004    0          
     Persistence Time: 7.93e+003 hr

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