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ChemSpider 2D Image | 7-Chloro-N-ethyl-4-quinolinamine | C11H11ClN2

7-Chloro-N-ethyl-4-quinolinamine

  • Molecular FormulaC11H11ClN2
  • Average mass206.671 Da
  • Monoisotopic mass206.061081 Da
  • ChemSpider ID8687893

More details:

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

4-Quinolinamine, 7-chloro-N-ethyl- [ACD/Index Name]
7-Chlor-N-ethyl-4-chinolinamin [German] [ACD/IUPAC Name]
7-Chloro-N-éthyl-4-quinoléinamine [French] [ACD/IUPAC Name]
7-Chloro-N-ethyl-4-quinolinamine [ACD/IUPAC Name]
7-chloro-N-ethylquinolin-4-amine
(7-Chloro-quinolin-4-yl)-ethyl-amine
57662-93-8 [RN]
MFCD11119137

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

Density: 1.3±0.1 g/cm3
Boiling Point: 352.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 167.0±23.7 °C
Index of Refraction: 1.667
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 5.97
ACD/KOC (pH 5.5): 53.37
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 95.17
ACD/KOC (pH 7.4): 850.86
Polar Surface Area: 25 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 164.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000506 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):  132.7
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3799.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -7.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2330
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3747
 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):  0.0675 Pa (0.000506 mm Hg)
  Log Koa (Koawin est  ): 10.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-005 
       Octanol/air (Koa) model:  0.00929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3272 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.317E+004
      Log Koc:  4.120 

 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 = 1.540 (BCF = 34.64)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+006  hours   (6.68E+004 days)
    Half-Life from Model Lake : 1.749E+007  hours   (7.288E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00401         6.36         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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