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ChemSpider 2D Image | Methyl 1-hydroxycyclopropanecarboxylate | C5H8O3

Methyl 1-hydroxycyclopropanecarboxylate

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID2014985

More details:

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

1-Hydroxycyclopropanecarboxylate de méthyle [French] [ACD/IUPAC Name]
33689-29-1 [RN]
Cyclopropanecarboxylic acid, 1-hydroxy-, methyl ester [ACD/Index Name]
Methyl 1-hydroxycyclopropane-1-carboxylate
Methyl 1-hydroxycyclopropanecarboxylate [ACD/IUPAC Name]
Methyl-1-hydroxycyclopropancarboxylat [German] [ACD/IUPAC Name]
1-hydroxy-cyclopropanecarboxylic acid methyl ester
1-Hydroxycyclopropanecarboxylic Acid Methyl Ester
METHYL 1-HYDROXY-1-CYCLOPROPAN
Methyl 1-hydroxy-1-cyclopropane carboxylate
More...

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

ZINC02389349 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 134.6±13.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.3±6.0 kJ/mol
Flash Point: 44.8±12.6 °C
Index of Refraction: 1.521
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.10
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.10
Polar Surface Area: 47 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 86.3±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.708  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.456e+005
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5273e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.676E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -3.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6825
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8179
   Biowin6 (MITI Non-Linear Model):   0.9249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3541
 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):  84.3 Pa (0.632 mm Hg)
  Log Koa (Koawin est  ): 2.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E-008 
       Octanol/air (Koa) model:  1.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.85E-006 
       Octanol/air (Koa) model:  1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5322 E-12 cm3/molecule-sec
      Half-Life =    20.097 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.271E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.728  years  
  Kb Half-Life at pH 7:      17.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.72  hours   (1.28 days)
    Half-Life from Model Lake :      425.5  hours   (17.73 days)

 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.6            482          1000       
   Water     44.7            360          1000       
   Soil      44.6            720          1000       
   Sediment  0.0821          3.24e+003    0          
     Persistence Time: 340 hr

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