ChemSpider 2D Image | 1-Butyl-2-hydrazino-1H-benzimidazole | C11H16N4

1-Butyl-2-hydrazino-1H-benzimidazole

  • Molecular FormulaC11H16N4
  • Average mass204.271 Da
  • Monoisotopic mass204.137497 Da
  • ChemSpider ID2731074

More details:

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

(1-Butyl-1H-Benzoimidazol-2-Yl)-Hydrazine
1-Butyl-2-hydrazino-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Butyl-2-hydrazino-1H-benzimidazole [ACD/IUPAC Name]
1-Butyl-2-hydrazino-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Butyl-2-hydrazinyl-1H-benzo[d]imidazole
1H-Benzimidazole, 1-butyl-2-hydrazinyl- [ACD/Index Name]
615281-72-6 [RN]
(1-butylbenzimidazol-2-yl)hydrazine
1-butyl-2-hydrazinyl-1H-1,3-benzodiazole
1-Butyl-2-hydrazinyl-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04553615 [DBID]
ZINC02533905 [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: 378.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.4±23.2 °C
    Index of Refraction: 1.628
    Molar Refractivity: 59.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.81
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 13.90
    ACD/KOC (pH 7.4): 216.30
    Polar Surface Area: 56 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 168.8±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  242.7
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -8.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7587
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0461  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0870
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1350
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0927 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8780 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3749
      Log Koc:  3.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.314 (BCF = 20.62)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.099E+007  hours   (1.291E+006 days)
    Half-Life from Model Lake : 3.381E+008  hours   (1.409E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000521        1.26         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 758 hr

    Click to predict properties on the Chemicalize site


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