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ChemSpider 2D Image | 4-tert-Butyl-1-chloro-2-nitrobenzene | C10H12ClNO2

4-tert-Butyl-1-chloro-2-nitrobenzene

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID10135986

More details:

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

1-Chlor-4-(2-methyl-2-propanyl)-2-nitrobenzol [German] [ACD/IUPAC Name]
1-Chloro-4-(2-methyl-2-propanyl)-2-nitrobenzene [ACD/IUPAC Name]
1-Chloro-4-(2-méthyl-2-propanyl)-2-nitrobenzène [French] [ACD/IUPAC Name]
1-tert-butyl-3-nitro-4-chloro benzene
4-tert-Butyl-1-chloro-2-nitrobenzene
58574-05-3 [RN]
Benzene, 1-chloro-4-(1,1-dimethylethyl)-2-nitro- [ACD/Index Name]
[58574-05-3] [RN]
1-tert-Butyl-3-nitro-4-chlorobenzene
4-(tert-butyl)-1-chloro-2-nitrobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 270.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 117.4±21.8 °C
    Index of Refraction: 1.536
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1058.39
    ACD/KOC (pH 5.5): 5089.10
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1058.39
    ACD/KOC (pH 7.4): 5089.10
    Polar Surface Area: 46 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 179.9±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00378 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):  2.837
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-005  atm-m3/mole
   Group Method:   8.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -2.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0256
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1387  (months      )
   Biowin4 (Primary Survey Model) :   3.1123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0114
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6395
 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):  0.504 Pa (0.00378 mm Hg)
  Log Koa (Koawin est  ): 7.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-006 
       Octanol/air (Koa) model:  3.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000215 
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  0.00027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7075 E-12 cm3/molecule-sec
      Half-Life =    15.118 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2251
      Log Koc:  3.352 

 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 = 2.661 (BCF = 458)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.82  hours
    Half-Life from Model Lake :      251.5  hours   (10.48 days)

 Removal In Wastewater Treatment:
    Total removal:              49.97  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.45  percent
    Total to Air:                2.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             363          1000       
   Water     9.56            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  6.81            1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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