ChemSpider 2D Image | 3-C-Carboxy-2,4-dideoxy-2-[(6E)-6,8-dimethyl-9-phenyl-6-nonen-1-yl]pentaric acid | C23H32O7

3-C-Carboxy-2,4-dideoxy-2-[(6E)-6,8-dimethyl-9-phenyl-6-nonen-1-yl]pentaric acid

  • Molecular FormulaC23H32O7
  • Average mass420.496 Da
  • Monoisotopic mass420.214813 Da
  • ChemSpider ID8107558

  • Double-bond stereo - Double-bond stereo

More details:

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

3-C-Carboxy-2,4-dideoxy-2-[(6E)-6,8-dimethyl-9-phenyl-6-nonen-1-yl]pentaric acid [ACD/IUPAC Name]
3-C-carboxy-2,4-dideoxy-2-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]pentaric acid
3-C-Carboxy-2,4-didesoxy-2-[(6E)-6,8-dimethyl-9-phenyl-6-nonen-1-yl]pentarsäure [German] [ACD/IUPAC Name]
Acide 3-C-carboxy-2,4-didésoxy-2-[(6E)-6,8-diméthyl-9-phényl-6-nonén-1-yl]pentarique [French] [ACD/IUPAC Name]
Pentaric acid, 3-C-carboxy-2,4-dideoxy-2-[(6E)-6,8-dimethyl-9-phenyl-6-nonen-1-yl]- [ACD/Index Name]
1-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
3-Carboxy-2-((E)-6,8-dimethyl-9-phenyl-non-6-enyl)-3-hydroxy-pentanedioic acid
L 731120
L-731120

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 261.0±25.2 °C
Index of Refraction: 1.558
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 345.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-016  (Modified Grain method)
    Subcooled liquid VP: 9.94E-014 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):  0.7618
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7033 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -15.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7643
   Biowin2 (Non-Linear Model)     :   0.4061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0988  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2598
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2730
 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):  1.33E-011 Pa (9.94E-014 mm Hg)
  Log Koa (Koawin est  ): 20.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+005 
       Octanol/air (Koa) model:  5.13E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5470 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.72E+004
      Log Koc:  4.827 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.599E+013  hours   (3.166E+012 days)
    Half-Life from Model Lake :  8.29E+014  hours   (3.454E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00338         0.499        1000       
   Water     12.4            360          1000       
   Soil      69              720          1000       
   Sediment  18.6            3.24e+003    0          
     Persistence Time: 896 hr

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