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Search term: CULUWZNBISUWAS-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | benzonidazol | C12H12N4O3

benzonidazol

  • Molecular FormulaC12H12N4O3
  • Average mass260.249 Da
  • Monoisotopic mass260.090942 Da
  • ChemSpider ID29299

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Featured data source



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

1H-Imidazole-1-acetamide, 2-nitro-N-(phenylmethyl)- [ACD/Index Name]
22994-85-0 [RN]
benzonidazol
N-Benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide [ACD/IUPAC Name]
N-Benzyl-2-(2-nitro-1H-imidazol-1-yl)acétamide [French] [ACD/IUPAC Name]
1-[2-(benzylamino)-2-keto-ethyl]-N-hydroxy-imidazol-2-amine oxide
1H-Imidazole-1-acetamide, 2-nitro-N- (phenylmethyl)-
1H-IMIDAZOLE-1-ACETAMIDE, 2-NITRO-N-(PHENYLMETHY
1H-Imidazole-1-acetamide, 2-nitro-N-(phenylmethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

419656_ALDRICH [DBID]
AIDS007909 [DBID]
AIDS-007909 [DBID]
AIDS160185 [DBID]
AIDS-160185 [DBID]
BRN 0551486 [DBID]
CCRIS 2200 [DBID]
D02489 [DBID]
NSC 299972 [DBID]
NSC299972 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 69.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 93.77
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.99
ACD/KOC (pH 7.4): 93.77
Polar Surface Area: 93 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 191.7±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) =  1.22
    Log Kow (Exper. database match) =  0.91
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-010  (Modified Grain method)
    MP  (exp database):  189 deg C
    Subcooled liquid VP: 3.84E-008 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):  1411
       log Kow used: 0.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L (37 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8207.1 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (exp database)
  Log Kaw used:  -12.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6568
   Biowin2 (Non-Linear Model)     :   0.7850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3770
 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):  5.12E-006 Pa (3.84E-008 mm Hg)
  Log Koa (Koawin est  ): 13.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  5.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3742 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  921.2
      Log Koc:  2.964 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  8.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+011  hours   (4.625E+009 days)
    Half-Life from Model Lake : 1.211E+012  hours   (5.045E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.13e-006       13.3         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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