ChemSpider 2D Image | 2-Chloro-4-(1-pyrrolidinyl)pyridine | C9H11ClN2

2-Chloro-4-(1-pyrrolidinyl)pyridine

  • Molecular FormulaC9H11ClN2
  • Average mass182.650 Da
  • Monoisotopic mass182.061081 Da
  • ChemSpider ID9847510

More details:

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

2-Chlor-4-(1-pyrrolidinyl)pyridin [German] [ACD/IUPAC Name]
2-Chloro-4-(1-pyrrolidinyl)pyridine [ACD/IUPAC Name]
2-Chloro-4-(1-pyrrolidinyl)pyridine [French] [ACD/IUPAC Name]
2-Chloro-4-(pyrrolidin-1-yl)pyridine
2-Chloro-4-pyrrolidin-1-yl-pyridine
874758-84-6 [RN]
Pyridine, 2-chloro-4-(1-pyrrolidinyl)- [ACD/Index Name]
[874758-84-6] [RN]
2-chloro-4-pyrrolidin-1-ylpyridine
2-chloro-4-pyrrolidinopyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 316.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 145.2±23.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 49.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.24
    ACD/KOC (pH 5.5): 412.98
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.67
    ACD/KOC (pH 7.4): 431.32
    Polar Surface Area: 16 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 149.1±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00556  (Modified Grain method)
    Subcooled liquid VP: 0.0136 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):  394.4
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.388E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -3.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1183
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1200  (months      )
   Biowin4 (Primary Survey Model) :   3.1121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7663
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 6.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  4.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  3.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0475 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.7
      Log Koc:  2.714 

 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 = 1.222 (BCF = 16.68)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      195.8  hours   (8.158 days)
    Half-Life from Model Lake :       2249  hours   (93.72 days)

 Removal In Wastewater Treatment:
    Total removal:               3.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.268           7.32         1000       
   Water     21              1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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