ChemSpider 2D Image | 1-cyclopropanecarbonyl-3,4-dihydro-2H-quinolin-7-amine | C13H16N2O

1-cyclopropanecarbonyl-3,4-dihydro-2H-quinolin-7-amine

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID17576821

More details:

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

(7-Amino-3,4-dihydro-1(2H)-chinolinyl)(cyclopropyl)methanon [German] [ACD/IUPAC Name]
(7-Amino-3,4-dihydro-1(2H)-quinoléinyl)(cyclopropyl)méthanone [French] [ACD/IUPAC Name]
(7-Amino-3,4-dihydro-1(2H)-quinolinyl)(cyclopropyl)methanone [ACD/IUPAC Name]
(7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone
1-cyclopropanecarbonyl-1,2,3,4-tetrahydroquinolin-7-amine
1-cyclopropanecarbonyl-3,4-dihydro-2H-quinolin-7-amine
927996-40-5 [RN]
Methanone, (7-amino-3,4-dihydro-1(2H)-quinolinyl)cyclopropyl- [ACD/Index Name]
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-cyclopropylmethanone
(7-Amino-3,4-dihydro-2H-quinolin-1-yl)-cyclopropyl-methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.3±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 62.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.16
    ACD/KOC (pH 5.5): 182.06
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.34
    ACD/KOC (pH 7.4): 233.84
    Polar Surface Area: 46 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 170.1±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-006  (Modified Grain method)
    Subcooled liquid VP: 3.66E-005 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):  1195
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  939.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.025E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -9.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6756
   Biowin2 (Non-Linear Model)     :   0.7856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0979
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8583
 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):  0.00488 Pa (3.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000615 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  0.535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4953 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1081
      Log Koc:  3.034 

 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 = 0.634 (BCF = 4.302)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.844E+007  hours   (1.602E+006 days)
    Half-Life from Model Lake : 4.193E+008  hours   (1.747E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000243        1.24         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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