ChemSpider 2D Image | Neoruscogenin | C27H40O4

Neoruscogenin

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID8086125

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1β,3β)-Spirosta-5,25(27)-dien-1,3-diol [ACD/IUPAC Name]
(1β,3β)-Spirosta-5,25(27)-dien-1,3-diol [German] [ACD/IUPAC Name]
(1β,3β)-Spirosta-5,25(27)-dién-1,3-diol [French] [ACD/IUPAC Name]
17676-33-4 [RN]
241-660-1 [EINECS]
Neoruscogenin
Spirosta-5,25(27)-dien-1,3-diol, (1β,3β)- [ACD/Index Name]
spirosta-5,25(27)-diene-1β,3β-diol
(1?,3?)-Spirosta-5,25(27)-dien-1,3-diol
[17676-33-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D4E4KC2TUK [DBID]
UNII:D4E4KC2TUK [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±6.0 kJ/mol
    Flash Point: 296.4±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 120.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 913.96
    ACD/KOC (pH 5.5): 4581.74
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 913.96
    ACD/KOC (pH 7.4): 4581.74
    Polar Surface Area: 59 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 49.1±5.0 dyne/cm
    Molar Volume: 359.3±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-013  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  0.001296
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086867 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -8.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3856
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9182  (months      )
   Biowin4 (Primary Survey Model) :   3.0084  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6394
 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):  5.07E-009 Pa (3.8E-011 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  592 
       Octanol/air (Koa) model:  2.08E+003 
   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 = 201.6230 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   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    :  734.5
      Log Koc:  2.866 

 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 = 4.462 (BCF = 2.897e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.363E+007  hours   (9.845E+005 days)
    Half-Life from Model Lake : 2.578E+008  hours   (1.074E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00891         0.911        1000       
   Water     1.49            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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