ChemSpider 2D Image | Ethyl (1-cyclohexyl-1H-benzimidazol-5-yl)carbamate | C16H21N3O2

Ethyl (1-cyclohexyl-1H-benzimidazol-5-yl)carbamate

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID622209

More details:






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

(1-Cyclohexyl-1H-benzimidazol-5-yl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(1-cyclohexyl-1H-benzimidazol-5-yl)-, ethyl ester [ACD/Index Name]
Ethyl (1-cyclohexyl-1H-benzimidazol-5-yl)carbamate [ACD/IUPAC Name]
Ethyl-(1-cyclohexyl-1H-benzimidazol-5-yl)carbamat [German] [ACD/IUPAC Name]
(1-Cyclohexyl-1H-benzoimidazol-5-yl)carbamic acid, ethyl ester
MFCD03768535
N-(1-cyclohexylbenzimidazol-5-yl)ethoxycarboxamide

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

A3137/0132641 [DBID]
ChemDiv2_005420 [DBID]
MLS000066439 [DBID]
SMR000081409 [DBID]
ZINC00106999 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 80.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 157.68
ACD/KOC (pH 5.5): 1163.92
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.84
ACD/KOC (pH 7.4): 1718.67
Polar Surface Area: 56 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 227.8±7.0 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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  3.085
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9196 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -8.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.4844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0075
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1598
 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):  5.95E-005 Pa (4.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0504 
       Octanol/air (Koa) model:  1.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.646 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.6508 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.25E+004
      Log Koc:  4.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.612 (BCF = 409.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+007  hours   (5.406E+005 days)
    Half-Life from Model Lake : 1.415E+008  hours   (5.897E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00178         1.2          1000       
   Water     10.7            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.06            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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