ChemSpider 2D Image | (2E)-2-(Hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]acrylic acid | C14H22O4

(2E)-2-(Hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]acrylic acid

  • Molecular FormulaC14H22O4
  • Average mass254.322 Da
  • Monoisotopic mass254.151810 Da
  • ChemSpider ID4944013

  • 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

(2E)-2-(Hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]acrylic acid [ACD/IUPAC Name]
(2E)-2-(Hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-(hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-(1-methylethyl)-2-cyclohexen-1-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-2-(hydroxyméthyl)-3-[(1S,6S)-3-(hydroxyméthyl)-6-isopropyl-2-cyclohexén-1-yl]acrylique [French] [ACD/IUPAC Name]
(E)-2-(Hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
2-Propenoic acid, 2-(hydroxymethyl)-3-(3-(hydroxymethyl)-6-(1-methylethyl)-2-cyclohexen-1-yl)-, (1α(E),6β)-
82425-48-7 [RN]
Gliocladic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 247.2±25.2 °C
Index of Refraction: 1.579
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 26.18
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 212.7±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-008 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):  223
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7934.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0166
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3217  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1253  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5847
   Biowin6 (MITI Non-Linear Model):   0.3533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7072
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  0.697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9319 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+008  hours   (6.997E+006 days)
    Half-Life from Model Lake : 1.832E+009  hours   (7.633E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00706         0.423        1000       
   Water     20              208          1000       
   Soil      79.8            416          1000       
   Sediment  0.187           1.87e+003    0          
     Persistence Time: 433 hr

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