ChemSpider 2D Image | Benomyl | C14H18N4O3

Benomyl

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID26771

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

[1-(Butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
1-(Butylcabonyl)-2-benzimidazole carbamic acid
17804-35-2 [RN]
Benomyl [BSI] [ISO] [Wiki]
Carbamic acid, [1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl]-, methyl ester
Carbamic acid, N-[1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
MBC
MBC (VAN)
Methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate [ACD/IUPAC Name]
methyl {1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl}carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

381586_ALDRICH [DBID]
45339_RIEDEL [DBID]
AIDS007896 [DBID]
AIDS-007896 [DBID]
BC 6597 [DBID]
BRN 0825455 [DBID]
C10896 [DBID]
Caswell No. 075A [DBID]
CCRIS 773 [DBID]
D 1991 [DBID]
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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: 1.607
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.74
ACD/KOC (pH 5.5): 226.91
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.78
ACD/KOC (pH 7.4): 227.60
Polar Surface Area: 85 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 225.2±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) =  2.24
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-010  (Modified Grain method)
    MP  (exp database):  140 dec deg C
    VP  (exp database):  3.70E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 5.08E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  216.2
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.8 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1211.3 mg/L
    Wat Sol (Exper. database match) =  3.80
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.93E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -9.696  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7973
   Biowin2 (Non-Linear Model)     :   0.8506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8092  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0131
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0555
 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):  6.77E-006 Pa (5.08E-008 mm Hg)
  Log Koa (Koawin est  ): 11.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5921 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  519.9
      Log Koc:  2.716 

 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 = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  4.93E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.024E+008  hours   (8.431E+006 days)
    Half-Life from Model Lake : 2.207E+009  hours   (9.198E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00164         1.2          1000       
   Water     21.7            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 716 hr




                    

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