ChemSpider 2D Image | sargachromanol P | C27H36O3

sargachromanol P

  • Molecular FormulaC27H36O3
  • Average mass408.573 Da
  • Monoisotopic mass408.266449 Da
  • ChemSpider ID9638799

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,5R)-4-{(2E)-5-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methyl-2-penten-1-yl}-2-methyl-5-(2-methyl-1-propen-1-yl)-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
(4R,5R)-4-{(2E)-5-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methyl-2-penten-1-yl}-2-methyl-5-(2-methyl-1-propen-1-yl)-2-cyclopenten-1-one [ACD/IUPAC Name]
(4R,5R)-4-{(2E)-5-[(2R)-6-Hydroxy-2,8-diméthyl-3,4-dihydro-2H-chromén-2-yl]-2-méthyl-2-pentén-1-yl}-2-méthyl-5-(2-méthyl-1-propén-1-yl)-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-Cyclopenten-1-one, 4-[(2E)-5-[(2R)-3,4-dihydro-6-hydroxy-2,8-dimethyl-2H-1-benzopyran-2-yl]-2-methyl-2-penten-1-yl]-2-methyl-5-(2-methyl-1-propen-1-yl)-, (4R,5R)- [ACD/Index Name]
sargachromanol P

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 180.5±23.6 °C
Index of Refraction: 1.567
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 83727.25
ACD/KOC (pH 5.5): 116243.11
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 83685.06
ACD/KOC (pH 7.4): 116184.54
Polar Surface Area: 47 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 382.2±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) =  8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.0003097
       log Kow used: 8.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.81  (KowWin est)
  Log Kaw used:  -7.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.3411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9102  (months      )
   Biowin4 (Primary Survey Model) :   3.0623  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1571
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8973
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 458.9035 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.782 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.648E+006
      Log Koc:  6.217 

 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 = 2.333 (BCF = 215.5)
       log Kow used: 8.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.039E+006  hours   (1.683E+005 days)
    Half-Life from Model Lake : 4.406E+007  hours   (1.836E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00195         0.193        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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