ChemSpider 2D Image | sarcophytol A | C20H32O

sarcophytol A

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID4447521

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S,2Z,4E,8E,12E)-2-Isopropyl-5,9,13-trimethyl-2,4,8,12-cyclotetradecatetraen-1-ol [German] [ACD/IUPAC Name]
(1S,2Z,4E,8E,12E)-2-Isopropyl-5,9,13-trimethyl-2,4,8,12-cyclotetradecatetraen-1-ol [ACD/IUPAC Name]
(1S,2Z,4E,8E,12E)-2-Isopropyl-5,9,13-triméthyl-2,4,8,12-cyclotétradécatétraén-1-ol [French] [ACD/IUPAC Name]
2,4,8,12-Cyclotetradecatetraen-1-ol, 5,9,13-trimethyl-2-(1-methylethyl)-, (1S,2Z,4E,8E,12E)- [ACD/Index Name]
sarcophytol A
(1S,2Z,4E,8E,12E)-2-isopropyl-5,9,13-trimethyl-1-cyclotetradeca-2,4,8,12-tetraenol
(1S,2Z,4E,8E,12E)-2-isopropyl-5,9,13-trimethyl-cyclotetradeca-2,4,8,12-tetraen-1-ol
(1S,2Z,4E,8E,12E)-5,9,13-trimethyl-2-(propan-2-yl)cyclotetradeca-2,4,8,12-tetraen-1-ol
(1S,2Z,4E,8E,12E)-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-ol
(1S,2Z,4E,8E,12E)-5,9,13-trimethyl-2-propan-2-yl-cyclotetradeca-2,4,8,12-tetraen-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS347690 [DBID]
AIDS-347690 [DBID]
CCRIS 3343 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 415.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±6.0 kJ/mol
Flash Point: 175.5±21.0 °C
Index of Refraction: 1.486
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 61224.11
ACD/KOC (pH 5.5): 92909.48
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 61224.11
ACD/KOC (pH 7.4): 92909.48
Polar Surface Area: 20 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 322.6±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-008  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  0.01003
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  -1.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.5075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1023
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4496
 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):  7.8E-005 Pa (5.85E-007 mm Hg)
  Log Koa (Koawin est  ): 9.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 450.7184 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.086 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1086.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.520 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.325E+004
      Log Koc:  4.366 

 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 = 3.709 (BCF = 5111)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.792  hours
    Half-Life from Model Lake :      205.6  hours   (8.567 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000382        0.0242       1000       
   Water     1.94            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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