ChemSpider 2D Image | Verrucosin 8 | C25H40O5

Verrucosin 8

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID8155141

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,4aR,8aR)-2,4a,8a-Triméthyl-5-(4-méthyl-3-pentén-1-yl)-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalènecarboxylate de (2S)-2-acétoxy-3-hydroxypropyle [French] [ACD/IUPAC Name]
(2S)-2-Acetoxy-3-hydroxypropyl (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
(2S)-2-Acetoxy-3-hydroxypropyl-(1S,2R,4aR,8aR)-2,4a,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 1,2,3,4,4a,7,8,8a-octahydro-2,4a,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-, (2S)-2-(acetyloxy)-3-hydroxypropyl ester, (1S,2R,4aR,8aR)- [ACD/Index Name]
Verrucosin 8
verrucosin-8

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

Density: 1.0±0.1 g/cm3
Boiling Point: 486.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.7±6.0 kJ/mol
Flash Point: 150.4±19.4 °C
Index of Refraction: 1.501
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42678.44
ACD/KOC (pH 5.5): 71760.59
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42678.44
ACD/KOC (pH 7.4): 71760.59
Polar Surface Area: 73 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 401.2±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 4.42E-009 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):  0.01699
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.133E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -7.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.9462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7103
   Biowin6 (MITI Non-Linear Model):   0.3910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4434
 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):  5.89E-007 Pa (4.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09 
       Octanol/air (Koa) model:  25.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.8415 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9017
      Log Koc:  3.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.158E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.303  days   
  Kb Half-Life at pH 7:       1.897  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.383 (BCF = 2.417e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+006  hours   (5.409E+004 days)
    Half-Life from Model Lake : 1.416E+007  hours   (5.9E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.0062          0.385        1000       
   Water     2.51            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 2.9e+003 hr

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