ChemSpider 2D Image | Parbendazole | C13H17N3O2

Parbendazole

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID24775

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

(5-Butyl-1H-benzimidazol-2-yl)carbamate de méthyle [French] [ACD/IUPAC Name]
14255-87-9 [RN]
238-133-3 [EINECS]
2503
Carbamic acid, N-(5-butyl-1H-benzimidazol-2-yl)-, methyl ester [ACD/Index Name]
DD6495000
Methyl (5-butyl-1H-benzimidazol-2-yl)carbamate [ACD/IUPAC Name]
Methyl (5-butyl-1H-benzoimidazol-2-yl)carbamate
Methyl 5(6)-butyl-2-benzimidazolecarbamate
methyl 5-butyl-1H-benzimidazol-2-ylcarbamate
More...

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

AIDS007921 [DBID]
AIDS-007921 [DBID]
NCGC00016706-01 [DBID]
NSC256420 [DBID]
Prestwick0_001110 [DBID]
Prestwick1_001110 [DBID]
SKF 29044 [DBID]
SKF-29044 [DBID]
SPBio_003090 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 32.05
ACD/KOC (pH 5.5): 249.96
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.26
ACD/KOC (pH 7.4): 1413.74
Polar Surface Area: 67 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 200.4±3.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-009  (Modified Grain method)
    MP  (exp database):  226 dec deg C
    Subcooled liquid VP: 4.61E-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):  21.74
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -9.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8725
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8295  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0016
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0031
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  5.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5308 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1871
      Log Koc:  3.272 

 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 = 2.052 (BCF = 112.6)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.398E+008  hours   (9.99E+006 days)
    Half-Life from Model Lake : 2.616E+009  hours   (1.09E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000641        1.26         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.825           3.24e+003    0          
     Persistence Time: 783 hr




                    

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