ChemSpider 2D Image | bilosespen A | C25H40O2

bilosespen A

  • Molecular FormulaC25H40O2
  • Average mass372.584 Da
  • Monoisotopic mass372.302826 Da
  • ChemSpider ID9968354

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2E)-5-[(1R,2S,4aR,8aS)-2,8a-Dimethyl-5-methylen-2-(4-methyl-3-penten-1-yl)decahydro-1-naphthalinyl]-3-methyl-2-pentensäure [German] [ACD/IUPAC Name]
(2E)-5-[(1R,2S,4aR,8aS)-2,8a-Dimethyl-5-methylene-2-(4-methyl-3-penten-1-yl)decahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid [ACD/IUPAC Name]
2-Pentenoic acid, 5-[(1R,2S,4aR,8aS)-decahydro-2,8a-dimethyl-5-methylene-2-(4-methyl-3-penten-1-yl)-1-naphthalenyl]-3-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-5-[(1R,2S,4aR,8aS)-2,8a-diméthyl-5-méthylène-2-(4-méthyl-3-pentén-1-yl)décahydro-1-naphtalényl]-3-méthyl-2-penténoïque [French] [ACD/IUPAC Name]
bilosespen A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 481.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.7±6.0 kJ/mol
Flash Point: 366.0±11.0 °C
Index of Refraction: 1.515
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.79
ACD/LogD (pH 5.5): 7.95
ACD/BCF (pH 5.5): 493679.09
ACD/KOC (pH 5.5): 299044.06
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 9335.86
ACD/KOC (pH 7.4): 5655.16
Polar Surface Area: 37 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 378.8±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) =  9.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  5.764e-005
       log Kow used: 9.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023059 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.71  (KowWin est)
  Log Kaw used:  -2.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2750
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7548
 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):  6.4E-005 Pa (4.8E-007 mm Hg)
  Log Koa (Koawin est  ): 12.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  0.845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.4474 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.593750 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.985 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.649E+005
      Log Koc:  5.562 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.02  hours   (1.376 days)
    Half-Life from Model Lake :        522  hours   (21.75 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00583         0.383        1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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