ChemSpider 2D Image | 4-Cyclopropylpyridine | C8H9N

4-Cyclopropylpyridine

  • Molecular FormulaC8H9N
  • Average mass119.164 Da
  • Monoisotopic mass119.073502 Da
  • ChemSpider ID2849492

More details:

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

4904-21-6 [RN]
4-Cyclopropylpyridin [German] [ACD/IUPAC Name]
4-Cyclopropylpyridine [ACD/IUPAC Name]
4-Cyclopropylpyridine [French] [ACD/IUPAC Name]
Pyridine, 4-cyclopropyl- [ACD/Index Name]
[4904-21-6] [RN]
4-cyclopropyl pyridine
4-CYCLOPROPYL-PYRIDINE
MFCD01099769 [MDL number]

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

ZINC04716447 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 193.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.2±3.0 kJ/mol
    Flash Point: 91.1±11.4 °C
    Index of Refraction: 1.571
    Molar Refractivity: 36.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 24.64
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.58
    ACD/KOC (pH 7.4): 171.46
    Polar Surface Area: 13 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 110.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.82  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.952e+004
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-006  atm-m3/mole
   Group Method:   1.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.356E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -3.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.5635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3867
   Biowin6 (MITI Non-Linear Model):   0.4605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7740
 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):  99.3 Pa (0.745 mm Hg)
  Log Koa (Koawin est  ): 5.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-008 
       Octanol/air (Koa) model:  1.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-006 
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9930 E-12 cm3/molecule-sec
      Half-Life =    10.771 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.7
      Log Koc:  2.298 

 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 = 0.954 (BCF = 8.996)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      405.6  hours   (16.9 days)
    Half-Life from Model Lake :       4517  hours   (188.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.59            258          1000       
   Water     26.8            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 930 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.82  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.952e+004
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-006  atm-m3/mole
   Group Method:   1.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.356E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -3.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.5635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3867
   Biowin6 (MITI Non-Linear Model):   0.4605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7740
 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):  99.3 Pa (0.745 mm Hg)
  Log Koa (Koawin est  ): 5.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-008 
       Octanol/air (Koa) model:  1.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-006 
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9930 E-12 cm3/molecule-sec
      Half-Life =    10.771 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.7
      Log Koc:  2.298 

 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 = 0.954 (BCF = 8.996)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      405.6  hours   (16.9 days)
    Half-Life from Model Lake :       4517  hours   (188.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.59            258          1000       
   Water     26.8            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 930 hr

    Click to predict properties on the Chemicalize site


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