ChemSpider 2D Image | 2-(4-Cyclohexyl-1-naphthyl)propanoic acid | C19H22O2

2-(4-Cyclohexyl-1-naphthyl)propanoic acid

  • Molecular FormulaC19H22O2
  • Average mass282.377 Da
  • Monoisotopic mass282.161987 Da
  • ChemSpider ID65131

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

(±)-4-Cyclohexyl-a-methyl-1-naphthaleneacetic Acid
(±)-4-Cyclohexyl-a-methylnaphthalene-1-acetic Acid
1-Naphthaleneacetic acid, 4-cyclohexyl-α-methyl- [ACD/Index Name]
2-(4-cyclohexyl-1-naphthalenyl)propanoic acid
2-(4-Cyclohexyl-1-naphthyl)propanoic acid [ACD/IUPAC Name]
2-(4-Cyclohexyl-1-naphthyl)propansäure [German] [ACD/IUPAC Name]
2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
275-196-6 [EINECS]
71109-09-6 [RN]
Acide 2-(4-cyclohexyl-1-naphtyl)propanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CERM 10202 [DBID]
D01874 [DBID]
PM 150 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 465.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 362.5±15.2 °C
Index of Refraction: 1.603
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1099.49
ACD/KOC (pH 5.5): 3312.36
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 18.22
ACD/KOC (pH 7.4): 54.88
Polar Surface Area: 37 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 249.5±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  0.3978
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47136 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 :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.6891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7900  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1821
   Biowin6 (MITI Non-Linear Model):   0.1146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3921
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8097 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.932E+004
      Log Koc:  4.286 

 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: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.556E+004  hours   (3565 days)
    Half-Life from Model Lake : 9.335E+005  hours   (3.889E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.0936          3.48         1000       
   Water     7.97            360          1000       
   Soil      46.2            720          1000       
   Sediment  45.8            3.24e+003    0          
     Persistence Time: 1.02e+003 hr




                    

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