ChemSpider 2D Image | pinic acid | C9H14O4

pinic acid

  • Molecular FormulaC9H14O4
  • Average mass186.205 Da
  • Monoisotopic mass186.089203 Da
  • ChemSpider ID9726

More details:

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

3-(Carboxymethyl)-2,2-dimethylcyclobutancarbonsäure [German] [ACD/IUPAC Name]
3-(Carboxymethyl)-2,2-dimethylcyclobutanecarboxylic acid [ACD/IUPAC Name]
3-Carboxy-2,2-dimethylcyclobutanacetic Acid
473-73-4 [RN]
Acide 3-(carboxyméthyl)-2,2-diméthylcyclobutanecarboxylique [French] [ACD/IUPAC Name]
Cyclobutaneacetic acid, 3-carboxy-2,2-dimethyl- [ACD/Index Name]
pinic acid
3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
3-carboxy-2,2-dimethylcyclobutanaceticacid
CYCLOBUTANEACETIC ACID,3-CARBOXY-2,2-DIMETHYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC2802 [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: 362.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 187.3±16.9 °C
Index of Refraction: 1.494
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 153.8±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000248 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):  9311
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5428.7 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 :   9.83E-012  atm-m3/mole
   Group Method:   5.87E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -9.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6203
   Biowin2 (Non-Linear Model)     :   0.4819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3048  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6830
   Biowin6 (MITI Non-Linear Model):   0.5657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7011
 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):  0.0331 Pa (0.000248 mm Hg)
  Log Koa (Koawin est  ): 10.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-005 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00327 
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2590 E-12 cm3/molecule-sec
      Half-Life =     2.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00524 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.49
      Log Koc:  1.984 

 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: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.361E+009  hours   (5.671E+007 days)
    Half-Life from Model Lake : 1.485E+010  hours   (6.187E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.95e-005       60.3         1000       
   Water     28.6            208          1000       
   Soil      71.3            416          1000       
   Sediment  0.0589          1.87e+003    0          
     Persistence Time: 412 hr

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