ChemSpider 2D Image | 1-Nitro-4-(trichloromethyl)benzene | C7H4Cl3NO2

1-Nitro-4-(trichloromethyl)benzene

  • Molecular FormulaC7H4Cl3NO2
  • Average mass240.471 Da
  • Monoisotopic mass238.930756 Da
  • ChemSpider ID9439975

More details:






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

1-Nitro-4-(trichlormethyl)benzol [German] [ACD/IUPAC Name]
1-Nitro-4-(trichloromethyl)benzene [ACD/IUPAC Name]
1-Nitro-4-(trichlorométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-nitro-4-(trichloromethyl)- [ACD/Index Name]
3284-64-8 [RN]
4-Nitrobenzotrichlorid
MFCD00723986

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

Density: 1.6±0.1 g/cm3
Boiling Point: 318.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 146.5±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.01
ACD/KOC (pH 5.5): 2190.68
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 326.01
ACD/KOC (pH 7.4): 2190.68
Polar Surface Area: 46 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 152.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000904  (Modified Grain method)
    Subcooled liquid VP: 0.00334 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):  7.328
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.903E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1901
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7665  (months      )
   Biowin4 (Primary Survey Model) :   2.9371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0871
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1379
 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):  0.445 Pa (0.00334 mm Hg)
  Log Koa (Koawin est  ): 8.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-006 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000243 
       Mackay model           :  0.000539 
       Octanol/air (Koa) model:  0.00239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0328 E-12 cm3/molecule-sec
      Half-Life =   326.123 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1362
      Log Koc:  3.134 

 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 = 2.159 (BCF = 144.4)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      883.1  hours   (36.79 days)
    Half-Life from Model Lake :       9763  hours   (406.8 days)

 Removal In Wastewater Treatment:
    Total removal:              18.80  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            7.83e+003    1000       
   Water     12.6            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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