ChemSpider 2D Image | CHEMBRDG-BB 5663117 | C15H13N3O3

CHEMBRDG-BB 5663117

  • Molecular FormulaC15H13N3O3
  • Average mass283.282 Da
  • Monoisotopic mass283.095703 Da
  • ChemSpider ID692495

More details:






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

(1-Benzyl-5-nitro-1H-benzimidazol-2-yl)methanol [ACD/IUPAC Name]
(1-Benzyl-5-nitro-1H-benzimidazol-2-yl)methanol [German] [ACD/IUPAC Name]
(1-Benzyl-5-nitro-1H-benzimidazol-2-yl)méthanol [French] [ACD/IUPAC Name]
(1-Benzyl-5-nitro-1H-benzoimidazol-2-yl)-methanol
1H-Benzimidazole-2-methanol, 5-nitro-1-(phenylmethyl)- [ACD/Index Name]
92555-02-7 [RN]
CHEMBRDG-BB 5663117
(1-benzyl-5-nitro-1h-1,3-benzodiazol-2-yl)methanol
(1-Benzyl-5-nitro-1H-benzo[d]imidazol-2-yl)methanol
(1-benzyl-5-nitrobenzimidazol-2-yl)methanol
More...

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

BAS 00717390 [DBID]
ZINC00292950 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 283.3±27.3 °C
Index of Refraction: 1.674
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.67
ACD/KOC (pH 5.5): 527.90
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.71
ACD/KOC (pH 7.4): 528.40
Polar Surface Area: 84 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 206.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-012  (Modified Grain method)
    Subcooled liquid VP: 1.77E-010 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):  56.87
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5945
   Biowin2 (Non-Linear Model)     :   0.3530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2027
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1949
 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):  2.36E-008 Pa (1.77E-010 mm Hg)
  Log Koa (Koawin est  ): 13.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  127 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7337 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.4
      Log Koc:  2.923 

 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 = 0.490 (BCF = 3.092)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.757E+009  hours   (4.065E+008 days)
    Half-Life from Model Lake : 1.064E+011  hours   (4.435E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0059          16.3         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement