ChemSpider 2D Image | 1-[(2,2-Dichlorocyclopropyl)methyl]-4-(2-methyl-2-propanyl)-2-nitrobenzene | C14H17Cl2NO2

1-[(2,2-Dichlorocyclopropyl)methyl]-4-(2-methyl-2-propanyl)-2-nitrobenzene

  • Molecular FormulaC14H17Cl2NO2
  • Average mass302.196 Da
  • Monoisotopic mass301.063629 Da
  • ChemSpider ID2111736

More details:

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

1-[(2,2-Dichlorcyclopropyl)methyl]-4-(2-methyl-2-propanyl)-2-nitrobenzol [German] [ACD/IUPAC Name]
1-[(2,2-Dichlorocyclopropyl)methyl]-4-(2-methyl-2-propanyl)-2-nitrobenzene [ACD/IUPAC Name]
1-[(2,2-Dichlorocyclopropyl)méthyl]-4-(2-méthyl-2-propanyl)-2-nitrobenzène [French] [ACD/IUPAC Name]
Benzene, 1-[(2,2-dichlorocyclopropyl)methyl]-4-(1,1-dimethylethyl)-2-nitro- [ACD/Index Name]
4-tert-butyl-1-[(2,2-dichlorocyclopropyl)methyl]-2-nitrobenzene
5216-30-8 [RN]
BENZENE,1,1'-(1,2-ETHYNEDIYL)BIS[3-CHLORO-

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

BIM-0014171.P001 [DBID]
CBMicro_014258 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 373.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 179.9±23.7 °C
Index of Refraction: 1.564
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4851.68
ACD/KOC (pH 5.5): 15134.01
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4851.68
ACD/KOC (pH 7.4): 15134.01
Polar Surface Area: 46 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 238.2±5.0 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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  0.03976
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -3.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5163  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7267  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2347
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8031
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 9.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.000706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.0535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3975 E-12 cm3/molecule-sec
      Half-Life =     4.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.714E+004
      Log Koc:  4.570 

 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 = 3.887 (BCF = 7700)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      133.1  hours   (5.546 days)
    Half-Life from Model Lake :       1598  hours   (66.57 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.20  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       0.219           107          1000       
   Water     1.66            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  49.8            3.89e+004    0          
     Persistence Time: 8.86e+003 hr

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