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Search term: IPEYBUVMPMYREQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Cyclopropyl-1,4-dimethylspiro[2.2]pentane-1-carboxylic acid | C11H16O2

4-Cyclopropyl-1,4-dimethylspiro[2.2]pentane-1-carboxylic acid

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID3557322

More details:

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

4-Cyclopropyl-1,4-dimethylspiro[2.2]pentan-1-carbonsäure [German] [ACD/IUPAC Name]
4-Cyclopropyl-1,4-dimethylspiro[2.2]pentane-1-carboxylic acid [ACD/IUPAC Name]
Acide 4-cyclopropyl-1,4-diméthylspiro[2.2]pentane-1-carboxylique [French] [ACD/IUPAC Name]
Spiro[2.2]pentane-1-carboxylic acid, 4-cyclopropyl-1,4-dimethyl- [ACD/Index Name]
306947-17-1 [RN]
5-cyclopropyl-2,5-dimethylspiro[2.2]pentane-2-carboxylic acid

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 288.9±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±6.0 kJ/mol
    Flash Point: 135.8±13.1 °C
    Index of Refraction: 1.557
    Molar Refractivity: 48.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 9.52
    ACD/KOC (pH 5.5): 116.26
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.00
    Polar Surface Area: 37 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 45.4±5.0 dyne/cm
    Molar Volume: 150.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00207  (Modified Grain method)
    Subcooled liquid VP: 0.00878 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):  83.43
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.01 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 :   6.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.885E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1826
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6521
   Biowin6 (MITI Non-Linear Model):   0.6246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5796
 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):  1.17 Pa (0.00878 mm Hg)
  Log Koa (Koawin est  ): 8.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-006 
       Octanol/air (Koa) model:  5.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.26E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.00458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0398 E-12 cm3/molecule-sec
      Half-Life =    10.287 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.4
      Log Koc:  2.043 

 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: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1309  hours   (54.55 days)
    Half-Life from Model Lake :  1.44E+004  hours   (599.8 days)

 Removal In Wastewater Treatment:
    Total removal:              20.44  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.17  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            247          1000       
   Water     15.3            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  2.06            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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