ChemSpider 2D Image | Delavine | C27H45NO2

Delavine

  • Molecular FormulaC27H45NO2
  • Average mass415.652 Da
  • Monoisotopic mass415.345032 Da
  • ChemSpider ID10264360
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(3β,5α,6β,17β)-Cevan-3,6-diol [German] [ACD/IUPAC Name]
(3β,5α,6β,17β)-Cevane-3,6-diol [ACD/IUPAC Name]
(3β,5α,6β,17β)-Cévane-3,6-diol [French] [ACD/IUPAC Name]
98243-57-3 [RN]
Cevane-3,6-diol, (3β,5α,6β,17β)- [ACD/Index Name]
Delavine
Hupehenine
(3S,4aS,5R,6aS,6bS,8aR,9R,9aS,12S,15aS,15bR,16aS,16bR)-9,12,16b-trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5-diol
[98243-57-3]
Cevane-3,6-diol, (3b,5a,6b,17b)-
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.7±6.0 kJ/mol
Flash Point: 250.4±24.6 °C
Index of Refraction: 1.577
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 19.03
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 18.94
ACD/KOC (pH 7.4): 49.65
Polar Surface Area: 44 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 366.9±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-013  (Modified Grain method)
    Subcooled liquid VP: 6.83E-011 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):  0.1111
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.480E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -7.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4779
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1336  (months      )
   Biowin4 (Primary Survey Model) :   3.0655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1482
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3929
 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):  9.11E-009 Pa (6.83E-011 mm Hg)
  Log Koa (Koawin est  ): 14.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  34.8 
   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 = 114.1417 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.075E+004
      Log Koc:  4.850 

 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 = 4.125 (BCF = 1.333e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+006  hours   (1.545E+005 days)
    Half-Life from Model Lake : 4.044E+007  hours   (1.685E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.0226          2.25         1000       
   Water     2.28            1.44e+003    1000       
   Soil      35.3            2.88e+003    1000       
   Sediment  62.4            1.3e+004     0          
     Persistence Time: 4.23e+003 hr




                    

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