ChemSpider 2D Image | 2-Chloro-4-methyl-7-quinolinamine | C10H9ClN2

2-Chloro-4-methyl-7-quinolinamine

  • Molecular FormulaC10H9ClN2
  • Average mass192.645 Da
  • Monoisotopic mass192.045425 Da
  • ChemSpider ID200374

More details:

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

114058-74-1 [RN]
2-Chlor-4-methyl-7-chinolinamin [German] [ACD/IUPAC Name]
2-Chloro-4-methyl-7-aminoquinoline
2-Chloro-4-méthyl-7-quinoléinamine [French] [ACD/IUPAC Name]
2-Chloro-4-methyl-7-quinolinamine [ACD/IUPAC Name]
2-chloro-4-methylquinolin-7-amine
7-Quinolinamine, 2-chloro-4-methyl- [ACD/Index Name]
[114058-74-1] [RN]
13018-37-6 [RN]
2-chloro-4-methyl quinolin-7-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS166381 [DBID]
AIDS-166381 [DBID]
NSC24621 [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: 372.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.9±26.5 °C
    Index of Refraction: 1.688
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.61
    ACD/KOC (pH 5.5): 383.71
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.66
    ACD/KOC (pH 7.4): 384.31
    Polar Surface Area: 39 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 147.3±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000293 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):  411
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2177.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2943
   Biowin2 (Non-Linear Model)     :   0.0443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2275  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0618
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5975
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 8.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  0.000125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.00993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5773 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7968
      Log Koc:  3.901 

 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 = 1.161 (BCF = 14.5)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.45E+004  hours   (2687 days)
    Half-Life from Model Lake : 7.037E+005  hours   (2.932E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.061           2.87         1000       
   Water     19.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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