ChemSpider 2D Image | 5-[(1E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1-propen-1-yl]-2-furoic acid | C23H28O3

5-[(1E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1-propen-1-yl]-2-furoic acid

  • Molecular FormulaC23H28O3
  • Average mass352.467 Da
  • Monoisotopic mass352.203857 Da
  • ChemSpider ID4897180

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxylic acid, 5-[(1E)-2-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)-1-propen-1-yl]- [ACD/Index Name]
5-[(1E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)-1-propen-1-yl]-2-furoic acid [ACD/IUPAC Name]
5-[(1E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalinyl)-1-propen-1-yl]-2-furoesäure [German] [ACD/IUPAC Name]
5-[(1E)-2-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]furan-2-carboxylic acid
Acide 5-[(1E)-2-(3,5,5,8,8-pentaméthyl-5,6,7,8-tétrahydro-2-naphtalényl)-1-propén-1-yl]-2-furoïque [French] [ACD/IUPAC Name]
(E)-5-(2-(5,6,7,8-TETRAHYDRO-3,5,5,8,8-PENTAMETHYL-2-NAPHTHYL)PROPEN-1 -YL)-2-FURANCARBOXYLIC ACID
(E)-5-(2-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)propen-1-yl)-2-furancarboxylic acid
158200-61-4 [RN]
2-Furancarboxylic acid, 5-(2-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)-1-propenyl)-, (E)-
5-[(E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-furan-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AGN 192171 [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: 474.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.6±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.47
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 1009.36
ACD/KOC (pH 5.5): 1133.50
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 136.22
ACD/KOC (pH 7.4): 152.97
Polar Surface Area: 50 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 327.8±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  0.0006159
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006419 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 :   8.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.121E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -4.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3887
   Biowin2 (Non-Linear Model)     :   0.0465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0839  (months      )
   Biowin4 (Primary Survey Model) :   3.0401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2526
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6957
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.3185 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.042 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.492500 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.588 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+005
      Log Koc:  5.041 

 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: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1352  hours   (56.35 days)
    Half-Life from Model Lake : 1.491E+004  hours   (621.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00282         0.278        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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