ChemSpider 2D Image | Estra-1(10),2,4-triene | C18H24

Estra-1(10),2,4-triene

  • Molecular FormulaC18H24
  • Average mass240.383 Da
  • Monoisotopic mass240.187805 Da
  • ChemSpider ID133001

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Estra-1(10),2,4-trien [German] [ACD/IUPAC Name]
Estra-1(10),2,4-triene [ACD/Index Name] [ACD/IUPAC Name]
Estra-1(10),2,4-triène [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene [ACD/Index Name] [ACD/IUPAC Name]
1,3,5(10)-Estratriene
1217-09-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 344.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.5±0.8 kJ/mol
Flash Point: 158.1±7.7 °C
Index of Refraction: 1.554
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 8983.62
ACD/KOC (pH 5.5): 23521.79
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 8983.62
ACD/KOC (pH 7.4): 23521.79
Polar Surface Area: 0 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 237.2±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000132  (Modified Grain method)
    Subcooled liquid VP: 0.000576 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):  0.2167
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-003  atm-m3/mole
   Group Method:   6.00E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.927E-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:  -0.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5585
   Biowin2 (Non-Linear Model)     :   0.2741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1757
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8038
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6989
     BioHC Half-Life (days)     : 499.9280

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0768 Pa (0.000576 mm Hg)
  Log Koa (Koawin est  ): 6.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-005 
       Octanol/air (Koa) model:  5.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  4.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9543 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00226 (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 = 3.890 (BCF = 7767)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.0006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.095  hours
    Half-Life from Model Lake :      163.8  hours   (6.824 days)

 Removal In Wastewater Treatment:
    Total removal:              92.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.77  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.287           11.2         1000       
   Water     3.81            900          1000       
   Soil      42.9            1.8e+003     1000       
   Sediment  53              8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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