ChemSpider 2D Image | 4-(2,2-Dichlorocyclopropyl)aniline | C9H9Cl2N

4-(2,2-Dichlorocyclopropyl)aniline

  • Molecular FormulaC9H9Cl2N
  • Average mass202.081 Da
  • Monoisotopic mass201.011200 Da
  • ChemSpider ID2574947

More details:

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

4-(2,2-Dichlorcyclopropyl)anilin [German] [ACD/IUPAC Name]
4-(2,2-Dichlorocyclopropyl)aniline [ACD/IUPAC Name]
4-(2,2-Dichlorocyclopropyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(2,2-dichlorocyclopropyl)- [ACD/Index Name]
4-(2,2-dichlorocyclopropyl)phenylamine
4-(2,2-Dichloro-cyclopropyl)-phenylamine
52179-27-8 [RN]

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

A3156/0133489 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 338.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.5±27.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 51.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 33.56
    ACD/KOC (pH 5.5): 397.68
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.12
    ACD/KOC (pH 7.4): 522.81
    Polar Surface Area: 26 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 50.3±5.0 dyne/cm
    Molar Volume: 148.1±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    Subcooled liquid VP: 0.00449 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):  166.4
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.493E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -5.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0655
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9843  (months      )
   Biowin4 (Primary Survey Model) :   3.0246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3884
 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):  0.599 Pa (0.00449 mm Hg)
  Log Koa (Koawin est  ): 7.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-006 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000181 
       Mackay model           :  0.000401 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5565 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  662.2
      Log Koc:  2.821 

 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 = 1.472 (BCF = 29.67)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4101  hours   (170.9 days)
    Half-Life from Model Lake : 4.486E+004  hours   (1869 days)

 Removal In Wastewater Treatment:
    Total removal:               4.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.062           1.98         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.287           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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