ChemSpider 2D Image | 2-[(4-Pyridinylmethyl)carbamoyl]cyclopropanecarboxylic acid | C11H12N2O3

2-[(4-Pyridinylmethyl)carbamoyl]cyclopropanecarboxylic acid

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID2527424

More details:

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

2-[(4-Pyridinylmethyl)carbamoyl]cyclopropancarbonsäure [German] [ACD/IUPAC Name]
2-[(4-Pyridinylmethyl)carbamoyl]cyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide 2-[(4-pyridinylméthyl)carbamoyl]cyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-[[(4-pyridinylmethyl)amino]carbonyl]- [ACD/Index Name]
(1S,2R)-2-[N-(4-pyridylmethyl)carbamoyl]cyclopropanecarboxylic acid
2-(((4-PYRIDINYLMETHYL)AMINO)CARBONYL)CYCLOPROPANECARBOXYLIC ACID
2-(N-(4-PYRIDYLMETHYL)CARBAMOYL)CYCLOPROPANECARBOXYLIC ACID
2-[(PYRIDIN-4-YLMETHYL)CARBAMOYL]CYCLOPROPANE-1-CARBOXYLIC ACID
2-{[(4-pyridinylmethyl)amino]carbonyl}cyclopropanecarboxylic acid
2-{[(pyridin-4-yl)methyl]carbamoyl}cyclopropane-1-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 559.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 292.2±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 159.5±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-006 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):  4.969e+004
       log Kow used: -0.20 (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 :   1.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -15.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.8289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8087  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.1259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6659
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 15.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0420 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105
      Log Koc:  2.021 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.792E+013  hours   (2.414E+012 days)
    Half-Life from Model Lake : 6.319E+014  hours   (2.633E+013 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       5.63e-010       23.2         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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