ChemSpider 2D Image | 2-Nitrocyclopropanecarboxylic acid | C4H5NO4

2-Nitrocyclopropanecarboxylic acid

  • Molecular FormulaC4H5NO4
  • Average mass131.087 Da
  • Monoisotopic mass131.021851 Da
  • ChemSpider ID124344

More details:






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

2-Nitrocyclopropancarbonsäure [German] [ACD/IUPAC Name]
2-Nitrocyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide 2-nitrocyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-nitro- [ACD/Index Name]
(1S,2S)-2-Nitrocyclopropanecarboxylic acid [ACD/IUPAC Name]
22882-43-5 [RN]
2-nitrocyclopropane-1-carboxylic acid
89033-26-1 [RN]
AC1L3I35
AC1Q74BY
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 337.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 63.8±6.0 kJ/mol
Flash Point: 164.5±13.3 °C
Index of Refraction: 1.530
Molar Refractivity: 26.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 84.7±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00669  (Modified Grain method)
    Subcooled liquid VP: 0.0186 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):  1.036e+005
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1712e+005 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 :   2.43E-010  atm-m3/mole
   Group Method:   2.18E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.8570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2741  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0442  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5479
   Biowin6 (MITI Non-Linear Model):   0.4634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9817
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 7.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  2.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  0.00172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6582 E-12 cm3/molecule-sec
      Half-Life =    16.250 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.719
      Log Koc:  0.434 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.075E+007  hours   (1.281E+006 days)
    Half-Life from Model Lake : 3.355E+008  hours   (1.398E+007 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       0.000765        390          1000       
   Water     34.1            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 389 hr




                    

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