ChemSpider 2D Image | N-Cyclopentyl-2-[(cyclopentylcarbamoyl)amino]benzamide | C18H25N3O2

N-Cyclopentyl-2-[(cyclopentylcarbamoyl)amino]benzamide

  • Molecular FormulaC18H25N3O2
  • Average mass315.410 Da
  • Monoisotopic mass315.194672 Da
  • ChemSpider ID258926

More details:






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

Benzamide, N-cyclopentyl-2-[[(cyclopentylamino)carbonyl]amino]- [ACD/Index Name]
N-Cyclopentyl-2-[(cyclopentylcarbamoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-[(cyclopentylcarbamoyl)amino]benzamide [ACD/IUPAC Name]
N-Cyclopentyl-2-[(cyclopentylcarbamoyl)amino]benzamide [French] [ACD/IUPAC Name]
43121-73-9 [RN]
N-cyclopentyl{2-[(cyclopentylamino)carbonylamino]phenyl}carboxamide
N-Cyclopentyl-2-(3-cyclopentyl-ureido)-benzamide
N-CYCLOPENTYL-2-(CYCLOPENTYLCARBAMOYLAMINO)BENZAMIDE

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

BAS 01243944 [DBID]
MLS000033093 [DBID]
NSC159926 [DBID]
SMR000010229 [DBID]
ZINC00036954 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 172.4±26.7 °C
Index of Refraction: 1.585
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.04
ACD/KOC (pH 5.5): 1615.56
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.04
ACD/KOC (pH 7.4): 1615.54
Polar Surface Area: 70 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 266.7±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-011  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  1.272
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.968 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.7722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9947
 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):  7.81E-007 Pa (5.86E-009 mm Hg)
  Log Koa (Koawin est  ): 18.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84 
       Octanol/air (Koa) model:  2.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0244 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.2
      Log Koc:  2.046 

 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 = 2.811 (BCF = 647.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+012  hours   (5.792E+010 days)
    Half-Life from Model Lake : 1.517E+013  hours   (6.319E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       1.15e-006       3.77         1000       
   Water     9.84            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 2.01e+003 hr




                    

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