ChemSpider 2D Image | N-(3-Chloropropyl)-1,2,3,4-tetrahydro-9-acridinamine | C16H19ClN2

N-(3-Chloropropyl)-1,2,3,4-tetrahydro-9-acridinamine

  • Molecular FormulaC16H19ClN2
  • Average mass274.789 Da
  • Monoisotopic mass274.123688 Da
  • ChemSpider ID3053351

More details:

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

9-Acridinamine, N-(3-chloropropyl)-1,2,3,4-tetrahydro- [ACD/Index Name]
N-(3-Chloropropyl)-1,2,3,4-tetrahydro-9-acridinamine [ACD/IUPAC Name]
N-(3-Chloropropyl)-1,2,3,4-tétrahydro-9-acridinamine [French] [ACD/IUPAC Name]
N-(3-Chlorpropyl)-1,2,3,4-tetrahydro-9-acridinamin [German] [ACD/IUPAC Name]
(3-Chloro-propyl)-(1,2,3,4-tetrahydro-acridin-9-yl)-amine
128202-91-5 [RN]
AC1MY73J
AGN-PC-0L0μ7
AKOS005528412
AO-365/41793414
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 470.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.2±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 11.14
    ACD/KOC (pH 5.5): 41.06
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 201.25
    ACD/KOC (pH 7.4): 741.81
    Polar Surface Area: 25 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 227.5±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-007  (Modified Grain method)
    Subcooled liquid VP: 6.94E-006 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):  0.9708
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.056 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -7.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1341  (months      )
   Biowin4 (Primary Survey Model) :   3.1052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1528
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2437
 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):  0.000925 Pa (6.94E-006 mm Hg)
  Log Koa (Koawin est  ): 12.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.6579 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.136E+005
      Log Koc:  5.496 

 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 = 3.130 (BCF = 1348)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.091E+006  hours   (1.288E+005 days)
    Half-Life from Model Lake : 3.372E+007  hours   (1.405E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00134         1.18         1000       
   Water     6.42            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  18.4            1.3e+004     0          
     Persistence Time: 3.36e+003 hr

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