ChemSpider 2D Image | 4,5-dinitro veratrole | C8H8N2O6

4,5-dinitro veratrole

  • Molecular FormulaC8H8N2O6
  • Average mass228.159 Da
  • Monoisotopic mass228.038239 Da
  • ChemSpider ID193623

More details:

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

1,2-DIMETHOXY-4,5-DINITROBENZENE [ACD/IUPAC Name]
1,2-Diméthoxy-4,5-dinitrobenzène [French] [ACD/IUPAC Name]
1,2-Dimethoxy-4,5-dinitrobenzol [German] [ACD/IUPAC Name]
4,5-dinitro veratrole
Benzene, 1,2-dimethoxy-4,5-dinitro- [ACD/Index Name]
MFCD00082695 [MDL number]
[3395-03-7] [RN]
07/03/95
1,2-Dimethoxy-4,5-dinitro-benzene
1,2-Dimethoxy-4,5-dinitrobenzene|4,5-dinitroveratrole|1,2-Dimethoxy-4,5-dinitro-benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07.03.3395 [DBID]
3395/3/7 0:00:00 [DBID]
339537 [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.933 [DBID]
NSC10114 [DBID]
NSC46825 [DBID]
NSC93402 [DBID]
ZINC03882241 [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: 410.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 205.7±29.3 °C
Index of Refraction: 1.568
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.02
ACD/KOC (pH 5.5): 206.38
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.02
ACD/KOC (pH 7.4): 206.38
Polar Surface Area: 110 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 161.1±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000172 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):  1037
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-010  atm-m3/mole
   Group Method:   2.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.790E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -7.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2927
   Biowin2 (Non-Linear Model)     :   0.3204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2395  (months      )
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4140
 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):  0.0229 Pa (0.000172 mm Hg)
  Log Koa (Koawin est  ): 9.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  0.00038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0047 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8623 E-12 cm3/molecule-sec
      Half-Life =     5.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.2
      Log Koc:  2.065 

 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 = 0.281 (BCF = 1.908)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3611  hours   (150.5 days)
    Half-Life from Model Lake : 3.952E+004  hours   (1647 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            138          1000       
   Water     42.9            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0992          1.3e+004     0          
     Persistence Time: 1.01e+003 hr

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