ChemSpider 2D Image | samandarone | C19H29NO2

samandarone

  • Molecular FormulaC19H29NO2
  • Average mass303.439 Da
  • Monoisotopic mass303.219818 Da
  • ChemSpider ID16736009
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,2S,3S,6R,10S,11S,14R,16S)-2,6-Dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-on [German] [ACD/IUPAC Name]
(1R,2S,3S,6R,10S,11S,14R,16S)-2,6-Dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-one [ACD/IUPAC Name]
(1R,2S,3S,6R,10S,11S,14R,16S)-2,6-Diméthyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadécan-8-one [French] [ACD/IUPAC Name]
1,4-Epoxy-3-aza-A-homoandrostan-16-one
2,5-Epoxycyclopenta[5,6]naphth[1,2-d]azepin-9(1H)-one, hexadecahydro-5a,7a-dimethyl-, (2S,5R,5aS,5bS,7aR,10aS,10bS,12aR)- [ACD/Index Name]
467-52-7 [RN]
samandarone

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

L7Q20Q6G3Z [DBID]
BRN 0024149 [DBID]
UNII:L7Q20Q6G3Z [DBID]
UNII-L7Q20Q6G3Z [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 426.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.6±27.3 °C
Index of Refraction: 1.532
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 19.24
Polar Surface Area: 38 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 274.2±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  461.2
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.476E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -7.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0485
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0976  (months      )
   Biowin4 (Primary Survey Model) :   3.1144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3304
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1868
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5911 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2809
      Log Koc:  3.449 

 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 = 1.476 (BCF = 29.9)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.517E+006  hours   (1.465E+005 days)
    Half-Life from Model Lake : 3.837E+007  hours   (1.599E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0016          1.87         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.2             1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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