ChemSpider 2D Image | nitroclofene | C13H8Cl2N2O6

nitroclofene

  • Molecular FormulaC13H8Cl2N2O6
  • Average mass359.118 Da
  • Monoisotopic mass357.975952 Da
  • ChemSpider ID64768

More details:

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

39224-48-1 [RN]
4,6'-Dichloro-4',6-dinitro-2,2'-methylenediphenol
4-Chlor-2-(3-chlor-2-hydroxy-5-nitrobenzyl)-6-nitrophenol [German] [ACD/IUPAC Name]
4-Chloro-2-(3-chloro-2-hydroxy-5-nitrobenzyl)-6-nitrophenol [ACD/IUPAC Name]
4-Chloro-2-(3-chloro-2-hydroxy-5-nitrobenzyl)-6-nitrophénol [French] [ACD/IUPAC Name]
nitroclofene [INN]
nitroclofène [French] [INN]
nitroclofeno [Spanish] [INN]
nitroclofenum [Latin] [INN]
NT0758136A
More...

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

4589 [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: 514.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 265.1±30.1 °C
Index of Refraction: 1.698
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 426.30
ACD/KOC (pH 5.5): 1682.76
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.53
Polar Surface Area: 132 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 213.3±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-012  (Modified Grain method)
    Subcooled liquid VP: 5.55E-010 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):  0.8543
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   7.22E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1121
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6911  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6135
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7387
 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):  7.4E-008 Pa (5.55E-010 mm Hg)
  Log Koa (Koawin est  ): 16.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  5.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6240 E-12 cm3/molecule-sec
      Half-Life =     6.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.122E+005
      Log Koc:  5.050 

 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 = 2.854 (BCF = 714.3)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.925E+009  hours   (3.302E+008 days)
    Half-Life from Model Lake : 8.646E+010  hours   (3.602E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000434        158          1000       
   Water     2.67            4.32e+003    1000       
   Soil      80.1            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.82e+003 hr

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