ChemSpider 2D Image | Estrane | C18H30


  • Molecular FormulaC18H30
  • Average mass246.431 Da
  • Monoisotopic mass246.234756 Da
  • ChemSpider ID11179505

More details:

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

Estran [German] [ACD/IUPAC Name]
Estrane [ACD/Index Name] [ACD/IUPAC Name]
Estrane [French] [ACD/Index Name] [ACD/IUPAC Name]
estrano [Portuguese]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 331.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.1±0.8 kJ/mol
Flash Point: 141.0±12.3 °C
Index of Refraction: 1.507
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.94
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42928.88
ACD/KOC (pH 5.5): 72061.72
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42928.88
ACD/KOC (pH 7.4): 72061.72
Polar Surface Area: 0 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 259.4±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000764  (Modified Grain method)
    Subcooled liquid VP: 0.00241 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):  0.03643
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-001  atm-m3/mole
   Group Method:   5.60E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.800E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  1.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4463
   Biowin2 (Non-Linear Model)     :   0.0985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7006
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7672
     BioHC Half-Life (days)     : 585.0140

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.321 Pa (0.00241 mm Hg)
  Log Koa (Koawin est  ): 4.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-006 
       Octanol/air (Koa) model:  1.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000337 
       Mackay model           :  0.000746 
       Octanol/air (Koa) model:  1.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9355 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+005
      Log Koc:  5.291 

 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 = 4.074 (BCF = 1.187e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.655 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.603  hours
    Half-Life from Model Lake :      149.1  hours   (6.213 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.15  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    62.88  percent
    Total to Air:               36.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           8.3          1000       
   Water     3.46            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 1.94e+003 hr


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