ChemSpider 2D Image | (17beta)-17-(Diisopropylcarbamoyl)androsta-3,5-diene-3-carboxylic acid | C27H41NO3

(17β)-17-(Diisopropylcarbamoyl)androsta-3,5-diene-3-carboxylic acid

  • Molecular FormulaC27H41NO3
  • Average mass427.619 Da
  • Monoisotopic mass427.308655 Da
  • ChemSpider ID2340292

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17β)-17-(Diisopropylcarbamoyl)androsta-3,5-dien-3-carbonsäure [German] [ACD/IUPAC Name]
(17β)-17-(Diisopropylcarbamoyl)androsta-3,5-diene-3-carboxylic acid [ACD/IUPAC Name]
Acide (17β)-17-(diisopropylcarbamoyl)androsta-3,5-diène-3-carboxylique [French] [ACD/IUPAC Name]
Androsta-3,5-diene-3-carboxylic acid, 17-[[bis(1-methylethyl)amino]carbonyl]-, (17β)- [ACD/Index Name]
(8S,9S,10R,13S,14S,17S)-17-(Diisopropylcarbamoyl)-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
119190-36-2 [RN]
17-(N,N,-Diisopropylcarbamoyl)androst-3,5-diene-3-carboxylic acid
Androsta-3,5-diene-3-carboxylic acid, 17-((bis(1-methylethyl)amino)carbonyl)-, (17β)-
DCADC

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

Density: 1.1±0.1 g/cm3
Boiling Point: 580.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1255.53
ACD/KOC (pH 5.5): 3661.97
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 20.87
ACD/KOC (pH 7.4): 60.88
Polar Surface Area: 58 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 384.0±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-011  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  0.01296
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -9.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4589
   Biowin2 (Non-Linear Model)     :   0.0401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1403  (months      )
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0157
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8520
 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):  9.25E-007 Pa (6.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24 
       Octanol/air (Koa) model:  2.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6797 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.341E+005
      Log Koc:  5.524 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.354E+008  hours   (1.397E+007 days)
    Half-Life from Model Lake : 3.659E+009  hours   (1.524E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00138         0.553        1000       
   Water     2.31            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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