ChemSpider 2D Image | 2,2',4,4'-Tetranitrobiphenyl | C12H6N4O8

2,2',4,4'-Tetranitrobiphenyl

  • Molecular FormulaC12H6N4O8
  • Average mass334.198 Da
  • Monoisotopic mass334.018555 Da
  • ChemSpider ID14984

More details:

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

1,1'-Biphenyl, 2,2',4,4'-tetranitro- [ACD/Index Name]
1820-59-3 [RN]
2,2',4,4'-Tetranitrobiphenyl [ACD/IUPAC Name]
2,2',4,4'-Tetranitrobiphenyl [German] [ACD/IUPAC Name]
2,2',4,4'-Tétranitrobiphényle [French] [ACD/IUPAC Name]
1,1'-Biphenyl, 2,2',4, 4'-tetranitro-
2,2',4, 4'-Tetranitrobiphenyl, 2,2',4,4'-tetranitro-
2,2',4,4'-Tetranitrobiphenyl, 2,2',4,4'-tetranitro-
2,4,2',4'-tetranitrobiphenyl
2,4,2',4'-Tetranitro-biphenyl
More...

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

AI3-08861 [DBID]
BRN 2020774 [DBID]
CCRIS 4119 [DBID]
NSC 97248 [DBID]
NSC97248 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 492.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 243.4±20.1 °C
Index of Refraction: 1.688
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.12
ACD/KOC (pH 5.5): 597.78
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.12
ACD/KOC (pH 7.4): 597.78
Polar Surface Area: 183 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 202.1±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-018  (Modified Grain method)
    Subcooled liquid VP: 1.11E-015 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):  608.7
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.058E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -20.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3272
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9496  (months      )
   Biowin4 (Primary Survey Model) :   3.0390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8164
 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):  1.48E-013 Pa (1.11E-015 mm Hg)
  Log Koa (Koawin est  ): 21.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+007 
       Octanol/air (Koa) model:  1.47E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0865 E-12 cm3/molecule-sec
      Half-Life =   123.685 Days (12-hr day; 1.5E6 OH/cm3)
   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    :  3.531E+004
      Log Koc:  4.548 

 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 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+019  hours   (1.612E+018 days)
    Half-Life from Model Lake : 4.222E+020  hours   (1.759E+019 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       5.15e-007       2.97e+003    1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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