ChemSpider 2D Image | CV5600000 | C7H6N2O3

CV5600000

  • Molecular FormulaC7H6N2O3
  • Average mass166.134 Da
  • Monoisotopic mass166.037842 Da
  • ChemSpider ID11178542

More details:

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

210-208-5 [EINECS]
2-Nitrobenzamid [German] [ACD/IUPAC Name]
2-Nitrobenzamide [ACD/IUPAC Name]
2-Nitrobenzamide [French] [ACD/IUPAC Name]
2-Nitrophenylformamide
610-15-1 [RN]
Benzamide, 2-nitro- [ACD/Index Name]
CV5600000
MFCD00007976 [MDL number]
[610-15-1] [RN]
More...

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

191426_ALDRICH [DBID]
BRN 1950928 [DBID]
NSC 407995 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 317.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 146.0±20.4 °C
Index of Refraction: 1.612
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.61
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 42.61
Polar Surface Area: 89 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 120.0±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) =  -0.18
    Log Kow (Exper. database match) =  -0.12
       Exper. Ref:  Sotomatsu,T et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-005  (Modified Grain method)
    MP  (exp database):  176.6 deg C
    BP  (exp database):  317 deg C
    Subcooled liquid VP: 0.000788 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):  1620
       log Kow used: -0.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.834E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (exp database)
  Log Kaw used:  -9.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5736
   Biowin2 (Non-Linear Model)     :   0.6968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1898
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3276
 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):  0.105 Pa (0.000788 mm Hg)
  Log Koa (Koawin est  ): 9.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  0.000521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.04 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1553 E-12 cm3/molecule-sec
      Half-Life =     4.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.7
      Log Koc:  1.783 

 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: -0.12 (expkow database)

 Volatilization from Water:
    Henry LC:  8.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.635E+007  hours   (3.598E+006 days)
    Half-Life from Model Lake :  9.42E+008  hours   (3.925E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000122        119          1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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