ChemSpider 2D Image | bis(4-chloro-2-nitrophenyl)methane | C13H8Cl2N2O4

bis(4-chloro-2-nitrophenyl)methane

  • Molecular FormulaC13H8Cl2N2O4
  • Average mass327.120 Da
  • Monoisotopic mass325.986115 Da
  • ChemSpider ID222631

More details:






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

1,1'-Methylenbis(4-chlor-2-nitrobenzol) [German] [ACD/IUPAC Name]
1,1'-Methylenebis(4-chloro-2-nitrobenzene) [ACD/IUPAC Name]
1,1'-Méthylènebis(4-chloro-2-nitrobenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-methylenebis[4-chloro-2-nitro- [ACD/Index Name]
bis(4-chloro-2-nitrophenyl)methane
54616-45-4 [RN]
6320-01-0 [RN]
Methane, bis(4-chloro-2-nitrophenyl)-

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

NCIOpen2_008661 [DBID]
NSC77614 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 429.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 213.8±27.3 °C
Index of Refraction: 1.645
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2136.41
ACD/KOC (pH 5.5): 8413.66
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2136.41
ACD/KOC (pH 7.4): 8413.66
Polar Surface Area: 92 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 216.4±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.2092
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-009  atm-m3/mole
   Group Method:   4.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.251E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -6.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3284
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6490  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6303
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0910
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2876 E-12 cm3/molecule-sec
      Half-Life =     8.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.105E+004
      Log Koc:  4.613 

 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 = 3.104 (BCF = 1270)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.22E+005  hours   (9250 days)
    Half-Life from Model Lake : 2.422E+006  hours   (1.009E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0112          199          1000       
   Water     3.04            4.32e+003    1000       
   Soil      84              8.64e+003    1000       
   Sediment  12.9            3.89e+004    0          
     Persistence Time: 9.17e+003 hr




                    

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