ChemSpider 2D Image | (4R,5R)-2-(Hydroxymethyl)-4-[(3E,7E)-8-iodo-3,7-dimethyl-3,7-octadien-1-yl]-4,5-dimethyl-2-cyclohexen-1-one | C19H29IO2

(4R,5R)-2-(Hydroxymethyl)-4-[(3E,7E)-8-iodo-3,7-dimethyl-3,7-octadien-1-yl]-4,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC19H29IO2
  • Average mass416.337 Da
  • Monoisotopic mass416.121216 Da
  • ChemSpider ID9479558

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,5R)-2-(Hydroxymethyl)-4-[(3E,7E)-8-iod-3,7-dimethyl-3,7-octadien-1-yl]-4,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4R,5R)-2-(Hydroxymethyl)-4-[(3E,7E)-8-iodo-3,7-dimethyl-3,7-octadien-1-yl]-4,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(4R,5R)-2-(Hydroxyméthyl)-4-[(3E,7E)-8-iodo-3,7-diméthyl-3,7-octadién-1-yl]-4,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 2-(hydroxymethyl)-4-[(3E,7E)-8-iodo-3,7-dimethyl-3,7-octadien-1-yl]-4,5-dimethyl-, (4R,5R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.9±6.0 kJ/mol
Flash Point: 240.1±27.3 °C
Index of Refraction: 1.538
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11727.17
ACD/KOC (pH 5.5): 28465.42
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11727.16
ACD/KOC (pH 7.4): 28465.39
Polar Surface Area: 37 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 326.5±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  0.02524
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.712E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -6.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5310
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2045  (months      )
   Biowin4 (Primary Survey Model) :   3.2008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2467
 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):  7.79E-007 Pa (5.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85 
       Octanol/air (Koa) model:  3.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7469 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.172626 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.532 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2203
      Log Koc:  3.343 

 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 = 4.252 (BCF = 1.787e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+005  hours   (1.052E+004 days)
    Half-Life from Model Lake : 2.756E+006  hours   (1.148E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       0.00448         0.409        1000       
   Water     2.05            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65              1.3e+004     0          
     Persistence Time: 4.28e+003 hr

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