ChemSpider 2D Image | 27JRF51J6T | C14H20O4

27JRF51J6T

  • Molecular FormulaC14H20O4
  • Average mass252.306 Da
  • Monoisotopic mass252.136154 Da
  • ChemSpider ID4574406

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,3R,4R)-6-[(1E,3E)-1,3-Heptadien-1-yl]-3,4-dihydroxy-2-oxocyclohexancarbaldehyd [German] [ACD/IUPAC Name]
(1R,3R,4R)-6-[(1E,3E)-1,3-Heptadien-1-yl]-3,4-dihydroxy-2-oxocyclohexanecarbaldehyde [ACD/IUPAC Name]
(1R,3R,4R)-6-[(1E,3E)-1,3-Heptadién-1-yl]-3,4-dihydroxy-2-oxocyclohexanecarbaldéhyde [French] [ACD/IUPAC Name]
27JRF51J6T
29119-03-7 [RN]
Cyclohexanecarboxaldehyde, 6-[(1E,3E)-1,3-heptadien-1-yl]-3,4-dihydroxy-2-oxo-, (1R,3R,4R)- [ACD/Index Name]
frequentin
UNII:27JRF51J6T
(1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dien-1-yl]-3,4-dihydroxy-2-oxocyclohexanecarbaldehyde
(1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-keto-cyclohexane-1-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:30986 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 417.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±6.0 kJ/mol
Flash Point: 220.5±25.2 °C
Index of Refraction: 1.642
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.65
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 199.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  191
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.293E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3448
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2597  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0064
   Biowin6 (MITI Non-Linear Model):   0.8232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2307
 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):  5.69E-006 Pa (4.27E-008 mm Hg)
  Log Koa (Koawin est  ): 9.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.527 
       Octanol/air (Koa) model:  0.00135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.0972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.4660 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.454 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.963 (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 = 1.176 (BCF = 14.98)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.561E+005  hours   (3.15E+004 days)
    Half-Life from Model Lake : 8.248E+006  hours   (3.437E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0717          0.458        1000       
   Water     28.6            208          1000       
   Soil      71.2            416          1000       
   Sediment  0.155           1.87e+003    0          
     Persistence Time: 284 hr

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