ChemSpider 2D Image | Affinine | C20H24N2O2

Affinine

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID4444714
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(5α,15α,19E)-17-Hydroxyvobasan-3-on [German] [ACD/IUPAC Name]
(5α,15α,19E)-17-Hydroxyvobasan-3-one [ACD/IUPAC Name]
(5α,15α,19E)-17-Hydroxyvobasan-3-one [French] [ACD/IUPAC Name]
Affinine [Wiki]
Vobasan-3-one, 17-hydroxy-, (5α,15α,19E)- [ACD/Index Name]
2134-82-9 [RN]
VOBASAN-3-ONE,17-HYDROXY-

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

C09021 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 262.9±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 10.33
ACD/KOC (pH 7.4): 96.56
Polar Surface Area: 56 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 261.7±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-010 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):  321.8
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1753.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -14.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6081
   Biowin2 (Non-Linear Model)     :   0.0705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0514
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3298
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 17.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  9.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.4631 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.511 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4678
      Log Koc:  3.670 

 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 = 0.015 (BCF = 1.035)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.23E+013  hours   (9.29E+011 days)
    Half-Life from Model Lake : 2.432E+014  hours   (1.013E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       3.18e-006       0.33         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form