ChemSpider 2D Image | (17beta)-17-(Butylamino)estra-1,3,5(10)-trien-3-ol | C22H33NO

(17β)-17-(Butylamino)estra-1,3,5(10)-trien-3-ol

  • Molecular FormulaC22H33NO
  • Average mass327.504 Da
  • Monoisotopic mass327.256226 Da
  • ChemSpider ID166916

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-17-(Butylamino)estra-1,3,5(10)-trien-3-ol [ACD/IUPAC Name]
(17β)-17-(Butylamino)estra-1,3,5(10)-trien-3-ol [German] [ACD/IUPAC Name]
(17β)-17-(Butylamino)estra-1,3,5(10)-trién-3-ol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-3-ol, 17-(butylamino)-, (17β)- [ACD/Index Name]
137539-90-3 [RN]
Buame
N-(3-Hydroxy-1,3,5(10)-estratrien-17β-yl)butylamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 87.6±19.4 °C
Index of Refraction: 1.574
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 10.89
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 5.07
ACD/KOC (pH 7.4): 16.50
Polar Surface Area: 32 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 302.4±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 4.08E-007 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):  3.14
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.001 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8951
   Biowin2 (Non-Linear Model)     :   0.8391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1472
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6102
 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):  5.44E-005 Pa (4.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0551 
       Octanol/air (Koa) model:  8.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8972 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.273E+005
      Log Koc:  5.862 

 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 = 3.824 (BCF = 6675)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+006  hours   (8.393E+004 days)
    Half-Life from Model Lake : 2.198E+007  hours   (9.156E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00593         1.22         1000       
   Water     3.93            900          1000       
   Soil      47.6            1.8e+003     1000       
   Sediment  48.5            8.1e+003     0          
     Persistence Time: 2.96e+003 hr

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