ChemSpider 2D Image | MFCD02325515 | C13H13ClN2

MFCD02325515

  • Molecular FormulaC13H13ClN2
  • Average mass232.709 Da
  • Monoisotopic mass232.076721 Da
  • ChemSpider ID835041

More details:

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

353257-12-2 [RN]
7-Chlor-4-(1-pyrrolidinyl)chinolin [German] [ACD/IUPAC Name]
7-Chloro-4-(1-pyrrolidinyl)quinoléine [French] [ACD/IUPAC Name]
7-Chloro-4-(1-pyrrolidinyl)quinoline [ACD/IUPAC Name]
7-chloro-4-(pyrrolidin-1-yl)quinoline
7-Chloro-4-pyrrolidin-1-yl-quinoline
MFCD02325515
Quinoline, 7-chloro-4-(1-pyrrolidinyl)- [ACD/Index Name]
7-chloro-4-pyrrolidin-1-ylquinoline
GNF-PF-5088
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31700047 [DBID]
BAS 07771242 [DBID]
MLS000049600 [DBID]
SMR000076154 [DBID]
ZINC00572884 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 389.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.5±22.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 5.74
    ACD/KOC (pH 5.5): 48.94
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 107.05
    ACD/KOC (pH 7.4): 912.07
    Polar Surface Area: 16 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 183.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  15.63
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1466.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.645E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -6.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2491
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2235  (months      )
   Biowin4 (Primary Survey Model) :   3.0586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5982
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 10.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.00644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.34 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8218 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.512E+004
      Log Koc:  4.546 

 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 = 2.253 (BCF = 178.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+005  hours   (5907 days)
    Half-Life from Model Lake : 1.547E+006  hours   (6.445E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0227          3.48         1000       
   Water     9.9             1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  1.95            1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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