ChemSpider 2D Image | (S)-mitotane | C14H10Cl4

(S)-mitotane

  • Molecular FormulaC14H10Cl4
  • Average mass320.041 Da
  • Monoisotopic mass317.953674 Da
  • ChemSpider ID5036084

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-mitotane
102976-58-9 [RN]
1-Chlor-2-[(1S)-2,2-dichlor-1-(4-chlorphenyl)ethyl]benzol [German] [ACD/IUPAC Name]
1-Chloro-2-[(1S)-2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene [ACD/IUPAC Name]
1-Chloro-2-[(1S)-2,2-dichloro-1-(4-chlorophényl)éthyl]benzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-2-[(1S)-2,2-dichloro-1-(4-chlorophenyl)ethyl]- [ACD/Index Name]
(-)-o,p'-DDD
1-chloro-4-[(1S)-2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene
200-166-6 [EINECS]
53-19-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B2J688UBOB [DBID]
Lopac-C-3010 [DBID]
NCGC00015226-01 [DBID]
UNII:B2J688UBOB [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: 398.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 194.2±23.9 °C
Index of Refraction: 1.599
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16128.64
ACD/KOC (pH 5.5): 35759.03
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16128.64
ACD/KOC (pH 7.4): 35759.03
Polar Surface Area: 0 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 233.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-005  (Modified Grain method)
    MP  (exp database):  77 deg C
    VP  (exp database):  1.94E-06 mm Hg at 30 deg C
    Subcooled liquid VP: 6.34E-006 mm Hg (30 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09024
       log Kow used: 5.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L (25 deg C)
        Exper. Ref:  BIGGAR,JW & RIGGS,RI (1974)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019983 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  BIGGAR,JW & RIGGS,RI (1974)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.17E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.887E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -3.476  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0622
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6575  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2202
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0084
 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):  0.000845 Pa (6.34E-006 mm Hg)
  Log Koa (Koawin est  ): 9.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.000545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.0417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3442 E-12 cm3/molecule-sec
      Half-Life =     2.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+005
      Log Koc:  5.192 

 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 = 3.823 (BCF = 6645)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        130  hours   (5.418 days)
    Half-Life from Model Lake :       1569  hours   (65.35 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.74  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       0.177           59.1         1000       
   Water     1.82            4.32e+003    1000       
   Soil      50              8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 8.48e+003 hr

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