ChemSpider 2D Image | Carbendazim | C9H9N3O2

Carbendazim

  • Molecular FormulaC9H9N3O2
  • Average mass191.187 Da
  • Monoisotopic mass191.069473 Da
  • ChemSpider ID23741

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

Carbendazim [BSI] [ISO] [Wiki]
10605-21-7 [RN]
1H-Benzimidazol-2-ylcarbamate de méthyle [French] [ACD/IUPAC Name]
2-(Methoxy-carbonylamino)-benzimidazol [German]
234-232-0 [EINECS]
Benzimidazole carbamate de methyle [French]
Carbamic acid, N-1H-benzimidazol-2-yl-, methyl ester [ACD/Index Name]
carbendazim [Portuguese]
carbendazol [Trade name]
Hydrogéno1H-benzimidazol-2-ylcarbonimidate de méthyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

378674_ALDRICH [DBID]
45368_RIEDEL [DBID]
45826_RIEDEL [DBID]
A 118 [DBID]
AIDS007897 [DBID]
AIDS-007897 [DBID]
BAS 3460 [DBID]
BAS-3460 [DBID]
BAS-67054 [DBID]
C10897 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 406.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 199.4±24.0 °C
Index of Refraction: 1.650
Molar Refractivity: 50.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.10
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 71 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 137.5±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) =  1.55
    Log Kow (Exper. database match) =  1.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-009  (Modified Grain method)
    MP  (exp database):  300 dec deg C
    VP  (exp database):  7.50E-10 mm Hg at 20 deg C
    Subcooled liquid VP: 3.93E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2441
       log Kow used: 1.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  29 mg/L (24 deg C)
        Exper. Ref:  TOMLIN,C (1994) @ pH4

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3112.4 mg/L
    Wat Sol (Exper. database match) =  29.00
       Exper. Ref:  TOMLIN,C (1994) @ pH4

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.12E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.606E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (exp database)
  Log Kaw used:  -9.062  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7361
   Biowin2 (Non-Linear Model)     :   0.7864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1332
   Biowin6 (MITI Non-Linear Model):   0.1116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.00938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6528 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.8
      Log Koc:  2.245 

 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 = 0.470 (BCF = 2.954)
       log Kow used: 1.52 (expkow database)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.819E+007  hours   (1.591E+006 days)
    Half-Life from Model Lake : 4.166E+008  hours   (1.736E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00249         1.28         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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