ChemSpider 2D Image | 2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid | C21H27NO3

2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID2104466

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

2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carbonsäure [German] [ACD/IUPAC Name]
2'-Cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid [ACD/IUPAC Name]
Acide 2'-cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylique [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'(2'H)-isoquinoline]-4'-carboxylic acid, 2'-cyclohexyl-1',4'-dihydro-1'-oxo- [ACD/Index Name]
2'-cyclohexyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
2-cyclohexyl-1-oxo-3-spiro(cyclohexyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
2-cyclohexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
2-cyclohexyl-1-oxo-spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
73349-44-7 [RN]
AC1MCV13
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CDS1_000789 [DBID]
DivK1c_001829 [DBID]
Maybridge1_005541 [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: 546.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 284.0±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 26.80
    ACD/KOC (pH 5.5): 138.70
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.55
    Polar Surface Area: 58 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 278.0±5.0 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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-008 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):  1.042
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8467 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 :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.252E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7386
   Biowin2 (Non-Linear Model)     :   0.5862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3046
   Biowin6 (MITI Non-Linear Model):   0.1264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5030
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6907 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1535
      Log Koc:  3.186 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.452E+009  hours   (3.522E+008 days)
    Half-Life from Model Lake : 9.221E+010  hours   (3.842E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       7.01e-005       5.38         1000       
   Water     10.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.21            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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