ChemSpider 2D Image | 1-Cyanocyclopropanecarboxylic acid | C5H5NO2

1-Cyanocyclopropanecarboxylic acid

  • Molecular FormulaC5H5NO2
  • Average mass111.099 Da
  • Monoisotopic mass111.032028 Da
  • ChemSpider ID2015062

More details:

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

1-Cyancyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-Cyano-1-cyclopropanecarboxylic acid
1-Cyanocyclopropanecarboxylic acid [ACD/IUPAC Name]
6914-79-0 [RN]
Acide 1-cyanocyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-cyano- [ACD/Index Name]
1-​cyano-​1-​cyclopropanecarboxyl​ic acid
1-cyano-1-cyclopropanecarboxylate
1-Cyano-1-cyclopropanecarboxylicacid
1-Cyanocyclopropane carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00190651 [DBID]
343390_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar H27730
      8 Alfa Aesar H27730
      9-20-26-36/37/39-45 Alfa Aesar H27730
      CORROSIVE / HARMFUL Alfa Aesar H27730
      Danger Alfa Aesar H27730
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar H27730
      H302, H315, H319, H335. ChemBridge 3020105
      H314-H302-H312-H332 Alfa Aesar H27730
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H27730
      Warning ChemBridge 3020105

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

Density: 1.4±0.1 g/cm3
Boiling Point: 325.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.3±6.0 kJ/mol
Flash Point: 150.3±23.2 °C
Index of Refraction: 1.519
Molar Refractivity: 24.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -3.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 81.6±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) =  -0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00857  (Modified Grain method)
    Subcooled liquid VP: 0.019 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):  1.462e+005
       log Kow used: -0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8904
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0238  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7415
   Biowin6 (MITI Non-Linear Model):   0.8262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4486
 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):  2.53 Pa (0.019 mm Hg)
  Log Koa (Koawin est  ): 8.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  3.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-005 
       Mackay model           :  9.47E-005 
       Octanol/air (Koa) model:  0.0027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5765 E-12 cm3/molecule-sec
      Half-Life =    18.553 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.328
      Log Koc:  0.123 

 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: -0.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.487E+006  hours   (1.453E+005 days)
    Half-Life from Model Lake : 3.804E+007  hours   (1.585E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00415         445          1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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