ChemSpider 2D Image | Ethyl [1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]carbamate | C17H24N4O2

Ethyl [1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]carbamate

  • Molecular FormulaC17H24N4O2
  • Average mass316.398 Da
  • Monoisotopic mass316.189911 Da
  • ChemSpider ID815033

More details:

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

[1-Méthyl-2-(1-pipéridinylméthyl)-1H-benzimidazol-5-yl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]-, ethyl ester [ACD/Index Name]
Ethyl [1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]carbamate [ACD/IUPAC Name]
Ethyl-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]carbamat [German] [ACD/IUPAC Name]
(1-Methyl-2-piperidin-1-ylmethyl-1H-benzoimidazol-5-yl)-carbamic acid ethyl ester
ethoxy-N-[1-methyl-2-(piperidylmethyl)benzimidazol-5-yl]carboxamide
ethyl [1-methyl-2-(piperidin-1-ylmethyl)-1H-benzimidazol-5-yl]carbamate

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

A3651/0154890 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.4±23.2 °C
Index of Refraction: 1.620
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.47
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 22.31
ACD/KOC (pH 7.4): 225.40
Polar Surface Area: 59 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 253.8±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  415.3
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  264.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -12.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4712
   Biowin2 (Non-Linear Model)     :   0.0631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1984  (months      )
   Biowin4 (Primary Survey Model) :   3.2969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2396
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2656
 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):  1.15E-005 Pa (8.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.0799 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.243 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.584E+004
      Log Koc:  4.200 

 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 = 1.448 (BCF = 28.06)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.376E+010  hours   (1.823E+009 days)
    Half-Life from Model Lake : 4.774E+011  hours   (1.989E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.87e-006       0.841        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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