ChemSpider 2D Image | VTP-194204 | C24H32O2

VTP-194204

  • Molecular FormulaC24H32O2
  • Average mass352.510 Da
  • Monoisotopic mass352.240234 Da
  • ChemSpider ID8039037

  • 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,4E)-3-Methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)cyclopropyl]-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-3-Methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)cyclopropyl]-2,4-pentadiensäure [German] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 3-methyl-5-[(1S,2S)-2-methyl-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)cyclopropyl]-, (2E,4E)- [ACD/Index Name]
220619-73-8 [RN]
Acide (2E,4E)-3-méthyl-5-[(1S,2S)-2-méthyl-2-(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)cyclopropyl]-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
VTP-194204
(2E,4E)-3-Methyl-5-((1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)penta-2,4-dienoic acid
(2E,4E)-3-methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
(2E,4E)-3-Methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropyl]-penta-2,4-dienoic acid
(2E,4E)-3-Methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

877M97Z38Y [DBID]
PubChem Substance ID 329825761 [DBID]
UNII:877M97Z38Y [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 361.9±16.6 °C
Index of Refraction: 1.571
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.94
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 27901.11
ACD/KOC (pH 5.5): 34509.64
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 471.74
ACD/KOC (pH 7.4): 583.47
Polar Surface Area: 37 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 333.0±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) =  8.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.29E-007 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):  0.0006556
       log Kow used: 8.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027184 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 :   5.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.985E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.61  (KowWin est)
  Log Kaw used:  -3.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1006
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1484  (months      )
   Biowin4 (Primary Survey Model) :   3.2644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2190
 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):  8.39E-005 Pa (6.29E-007 mm Hg)
  Log Koa (Koawin est  ): 12.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  0.427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.6555 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.772 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.207500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     46.872 Min
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+005
      Log Koc:  5.012 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      193.4  hours   (8.059 days)
    Half-Life from Model Lake :       2268  hours   (94.48 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0042          0.417        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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