ChemSpider 2D Image | CV4752300 | C7H5N3O5

CV4752300

  • Molecular FormulaC7H5N3O5
  • Average mass211.132 Da
  • Monoisotopic mass211.022919 Da
  • ChemSpider ID4355

More details:

Featured data source
The Merck Index Online

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

121-81-3 [RN]
204-499-8 [EINECS]
3,5-Dinitrobenzamid [German] [ACD/IUPAC Name]
3,5-Dinitrobenzamide [ACD/IUPAC Name]
3,5-Dinitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dinitro- [ACD/Index Name]
CV4752300
MFCD00007985 [MDL number]
nitromide
unistat-3
More...

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

7096825 [DBID]
9DUJ3CMK8S [DBID]
46518_RIEDEL [DBID]
AIDS059771 [DBID]
AIDS-059771 [DBID]
AIDS159923 [DBID]
AIDS-159923 [DBID]
BRN 1981935 [DBID]
D193801_ALDRICH [DBID]
DivK1c_000813 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 314.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.0±22.3 °C
Index of Refraction: 1.653
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 41.88
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.88
Polar Surface Area: 135 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 131.8±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) =  0.37
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    MP  (exp database):  184 deg C
    Subcooled liquid VP: 4.93E-006 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):  3053
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5423.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.827E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -11.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2471
   Biowin2 (Non-Linear Model)     :   0.0899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1399
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4462
 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):  0.000657 Pa (4.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0063 E-12 cm3/molecule-sec
      Half-Life =     5.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.57
      Log Koc:  1.836 

 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: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  3.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+010  hours   (1.027E+009 days)
    Half-Life from Model Lake :  2.69E+011  hours   (1.121E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.96e-007       128          1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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