ChemSpider 2D Image | 15-deoxy-TIC | C24H32O3

15-deoxy-TIC

  • Molecular FormulaC24H32O3
  • Average mass368.509 Da
  • Monoisotopic mass368.235138 Da
  • ChemSpider ID8017944

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

15-deoxy-TIC
2-Pentalenepentanoic acid, 3,3a,4,5,6,6a-hexahydro-5-hydroxy-4-[(1E)-4-(3-methylphenyl)-1-buten-1-yl]-, (3aS,4R,5R,6aS)- [ACD/Index Name]
5-{(3aS,5R,6R,6aS)-5-Hydroxy-6-[(1E)-4-(3-methylphenyl)-1-buten-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid [ACD/IUPAC Name]
5-{(3aS,5R,6R,6aS)-5-Hydroxy-6-[(1E)-4-(3-methylphenyl)-1-buten-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentansäure [German] [ACD/IUPAC Name]
Acide 5-{(3aS,5R,6R,6aS)-5-hydroxy-6-[(1E)-4-(3-méthylphényl)-1-butén-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalényl}pentanoïque [French] [ACD/IUPAC Name]
220119-27-7 [RN]
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 284.1±26.6 °C
Index of Refraction: 1.602
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1118.90
ACD/KOC (pH 5.5): 3116.02
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 17.89
ACD/KOC (pH 7.4): 49.82
Polar Surface Area: 58 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 322.3±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.67E-011 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):  0.07784
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059997 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 :   2.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.407E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -9.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9129
   Biowin2 (Non-Linear Model)     :   0.6661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3316
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1075
 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):  1.29E-008 Pa (9.67E-011 mm Hg)
  Log Koa (Koawin est  ): 15.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  233 
       Octanol/air (Koa) model:  1.26E+003 
   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 = 176.6520 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 184.2520 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.697 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.899E+004
      Log Koc:  4.278 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+007  hours   (2.11E+006 days)
    Half-Life from Model Lake : 5.523E+008  hours   (2.301E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0149          0.367        1000       
   Water     4.7             360          1000       
   Soil      30.5            720          1000       
   Sediment  64.8            3.24e+003    0          
     Persistence Time: 1.16e+003 hr

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