ChemSpider 2D Image | dipropionateestra-1,3,5(10)-triene-3,16?-diol | C24H32O4

dipropionateestra-1,3,5(10)-triene-3,16?-diol

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID200358

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(16α)-Estra-1,3,5(10)-trien-3,16-diyl-dipropanoat [German] [ACD/IUPAC Name]
(16α)-Estra-1,3,5(10)-triene-3,16-diyl dipropanoate [ACD/IUPAC Name]
5458-94-6 [RN]
Dipropanoate de (16α)-estra-1,3,5(10)-triène-3,16-diyle [French] [ACD/IUPAC Name]
dipropionateestra-1,3,5(10)-triene-3,16?-diol
Estra-1,3,5(10)-triene-3,16-diol, dipropanoate, (16α)- [ACD/Index Name]
Estra-1,3,5(10)-triene-3,16α-diol dipropionate
Estra-1,3,5(10)-triene-3,16α-diol, dipropionate
(8S,9S,13R,14S,16R)-13-METHYL-3-PROPANOYLOXY-6,7,8,9,11,12,14,15,16,1 7-DECAHYDROCYCLOPENTA[A]PHENANTHREN-16-YL] PROPANOATE
Estra-1,3,5(10)-triene-3,16α-diol, dipropionate

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

9W77Z05VCU [DBID]
C15350 [DBID]
NSC24550 [DBID]
UNII:9W77Z05VCU [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 238.5±27.1 °C
Index of Refraction: 1.554
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13828.44
ACD/KOC (pH 5.5): 32029.76
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13828.44
ACD/KOC (pH 7.4): 32029.76
Polar Surface Area: 53 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 335.7±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  0.02826
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -4.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8383
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5185
   Biowin6 (MITI Non-Linear Model):   0.2547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3123
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1517 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.401E+005
      Log Koc:  5.147 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.005E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.452  days   
  Kb Half-Life at pH 7:     114.524  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.926 (BCF = 8429)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2379  hours   (99.12 days)
    Half-Life from Model Lake : 2.612E+004  hours   (1088 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           9.82         1000       
   Water     3.91            900          1000       
   Soil      37.7            1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

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