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Search term: MF = 'C_{15}H_{18}O_{2}'
ChemSpider 2D Image | 1,2,3,4,5,6,7,8-Octahydro-9-phenanthrenecarboxylic acid | C15H18O2

1,2,3,4,5,6,7,8-Octahydro-9-phenanthrenecarboxylic acid

  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID276888

More details:

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

1,2,3,4,5,6,7,8-Octahydro-9-phenanthrencarbonsäure [German] [ACD/IUPAC Name]
1,2,3,4,5,6,7,8-Octahydro-9-phenanthrenecarboxylic acid [ACD/IUPAC Name]
9-Phenanthrenecarboxylic acid, 1,2,3,4,5,6,7,8-octahydro- [ACD/Index Name]
Acide 1,2,3,4,5,6,7,8-octahydro-9-phénanthrènecarboxylique [French] [ACD/IUPAC Name]
1,2,3,4,5,6,7,8-Octahydrophenanthrene-9-carboxylic acid
1,2,3,4,5,6,7,8-Octahydro-phenanthrene-9-carboxylic acid
65805-80-3 [RN]
MFCD19982277 [MDL number]
RXYPAUUNBPXTNH-UHFFFAOYSA-N

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

NSC226147 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 182.4±22.6 °C
Index of Refraction: 1.598
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 399.19
ACD/KOC (pH 5.5): 1274.19
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 8.63
ACD/KOC (pH 7.4): 27.55
Polar Surface Area: 37 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 195.6±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-006  (Modified Grain method)
    Subcooled liquid VP: 3.43E-005 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):  0.658
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3881 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 :   9.71E-008  atm-m3/mole
   Group Method:   4.55E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -5.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0334
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2683
   Biowin6 (MITI Non-Linear Model):   0.2478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0390
 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):  0.00457 Pa (3.43E-005 mm Hg)
  Log Koa (Koawin est  ): 10.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000656 
       Octanol/air (Koa) model:  0.0178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  0.588 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6425 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1862
      Log Koc:  3.270 

 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: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.953E+005  hours   (8137 days)
    Half-Life from Model Lake :  2.13E+006  hours   (8.877E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0219          16.4         1000       
   Water     5.79            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  34.3            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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