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Search term: 5587-63-3 (Found by synonym)

ChemSpider 2D Image | 2,3,3-Trimethyl-1-cyclopentene-1-carboxylic acid | C9H14O2

2,3,3-Trimethyl-1-cyclopentene-1-carboxylic acid

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID279792

More details:






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

1-Cyclopentene-1-carboxylic acid, 2,3,3-trimethyl
1-Cyclopentene-1-carboxylic acid, 2,3,3-trimethyl- [ACD/Index Name]
2,3,3-Trimethyl-1-cyclopenten-1-carbonsäure [German] [ACD/IUPAC Name]
2,3,3-Trimethyl-1-cyclopentene-1-carboxylic acid [ACD/IUPAC Name]
Acide 2,3,3-triméthyl-1-cyclopentène-1-carboxylique [French] [ACD/IUPAC Name]
1-CYCLOPENTENE-1-CARBOXYLIC ACID,2,3,3-TRIMETHYL-
1-Cyclopentene-1-carboxylicacid, 2,3,3-trimethyl-
2,3,3-trimethylcyclopent-1-enecarboxylic acid
5587-63-3 [RN]
MFCD18806833

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

NSC243694 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 255.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 114.6±16.2 °C
Index of Refraction: 1.488
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 14.07
ACD/KOC (pH 5.5): 137.34
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.20
Polar Surface Area: 37 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 148.6±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00157  (Modified Grain method)
    MP  (exp database):  135 deg C
    BP  (exp database):  255.5 deg C
    Subcooled liquid VP: 0.02 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):  335
       log Kow used: 3.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  933.1 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  BEILSTEIN

 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-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.509E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5629
   Biowin2 (Non-Linear Model)     :   0.4351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0109  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8574  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5428
   Biowin6 (MITI Non-Linear Model):   0.5346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2099
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 7.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  8.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  0.000662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1302 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.121 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.91
      Log Koc:  1.504 

 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: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      633.5  hours   (26.4 days)
    Half-Life from Model Lake :       7015  hours   (292.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.86  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.65  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           2.33         1000       
   Water     25              360          1000       
   Soil      74.1            720          1000       
   Sediment  0.612           3.24e+003    0          
     Persistence Time: 461 hr




                    

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