Found 1 result

Search term: RTLXALQAKKXNKS (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (3alpha,7alpha)-7-Hydroxypregna-5,20-diene-3,19-diyl diacetate | C25H36O5

(3α,7α)-7-Hydroxypregna-5,20-diene-3,19-diyl diacetate

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID8725230
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3α,7α)-7-Hydroxypregna-5,20-dien-3,19-diyl-diacetat [German] [ACD/IUPAC Name]
(3α,7α)-7-Hydroxypregna-5,20-diene-3,19-diyl diacetate [ACD/IUPAC Name]
Diacétate de (3α,7α)-7-hydroxyprégna-5,20-diène-3,19-diyle [French] [ACD/IUPAC Name]
Pregna-5,20-diene-3,7,19-triol, 3,19-diacetate, (3α,7α)- [ACD/Index Name]
190451-08-2 [RN]
Pregna-5, 20-diene-3[α], 7[α], 19-triol 3[α], 19-diacetate
pregna-5,20-diene-triol 3a,19-diacetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.5±6.0 kJ/mol
Flash Point: 163.5±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1598.70
ACD/KOC (pH 5.5): 6836.83
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1598.70
ACD/KOC (pH 7.4): 6836.83
Polar Surface Area: 73 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 359.5±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 4.34E-009 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):  0.6097
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.975 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6885
   Biowin2 (Non-Linear Model)     :   0.9490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7449
   Biowin6 (MITI Non-Linear Model):   0.2100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4661
 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):  5.79E-007 Pa (4.34E-009 mm Hg)
  Log Koa (Koawin est  ): 13.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4962 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+004
      Log Koc:  4.041 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.166  days   
  Kb Half-Life at pH 7:       2.140  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.004 (BCF = 1009)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.263E+006  hours   (3.86E+005 days)
    Half-Life from Model Lake : 1.011E+008  hours   (4.211E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.0319          1.12         1000       
   Water     12.4            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  18.6            8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement