ChemSpider 2D Image | norpinic acid | C8H12O4

norpinic acid

  • Molecular FormulaC8H12O4
  • Average mass172.178 Da
  • Monoisotopic mass172.073563 Da
  • ChemSpider ID3575153

More details:






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

1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl- [ACD/Index Name]
2,2-Dimethyl-1,3-cyclobutandicarbonsäure [German] [ACD/IUPAC Name]
2,2-Dimethyl-1,3-cyclobutanedicarboxylic acid [ACD/IUPAC Name]
Acide 2,2-diméthyl-1,3-cyclobutanedicarboxylique [French] [ACD/IUPAC Name]
norpinic acid
2,2-dimethylcyclobutane-1,3-dicarboxylic acid
2,2-Dimethyl-cyclobutane-1,3-dicarboxylic acid
473-69-8 [RN]
DIAZOCYCLOPENTADIENENORPINIC ACID
MFCD03939796

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

Density: 1.3±0.1 g/cm3
Boiling Point: 254.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.1±6.0 kJ/mol
Flash Point: 121.7±16.9 °C
Index of Refraction: 1.509
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): -3.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 133.9±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000488 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):  2.861e+004
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17286 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 :   7.41E-012  atm-m3/mole
   Group Method:   5.35E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.266E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -9.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6270
   Biowin2 (Non-Linear Model)     :   0.5316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3358  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6753
   Biowin6 (MITI Non-Linear Model):   0.5596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6751
 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):  0.0651 Pa (0.000488 mm Hg)
  Log Koa (Koawin est  ): 10.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-005 
       Octanol/air (Koa) model:  0.00561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0029 E-12 cm3/molecule-sec
      Half-Life =     3.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.41
      Log Koc:  1.728 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.436E+009  hours   (5.983E+007 days)
    Half-Life from Model Lake : 1.567E+010  hours   (6.527E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.84e-005       85.5         1000       
   Water     32              208          1000       
   Soil      68              416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 397 hr




                    

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