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ChemSpider 2D Image | 6,8-Dichloro-1,2,3,4-tetrahydro-9-acridinamine | C13H12Cl2N2

6,8-Dichloro-1,2,3,4-tetrahydro-9-acridinamine

  • Molecular FormulaC13H12Cl2N2
  • Average mass267.154 Da
  • Monoisotopic mass266.037750 Da
  • ChemSpider ID9033733

More details:

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

6,8-Dichlor-1,2,3,4-tetrahydro-9-acridinamin [German] [ACD/IUPAC Name]
6,8-Dichloro-1,2,3,4-tetrahydro-9-acridinamine [ACD/IUPAC Name]
6,8-Dichloro-1,2,3,4-tétrahydro-9-acridinamine [French] [ACD/IUPAC Name]
9-Acridinamine, 6,8-dichloro-1,2,3,4-tetrahydro- [ACD/Index Name]
6,8-Dichloro-1,2,3,4-tetrahydro-acridin-9-ylamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 467.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction: 1.696
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 32.60
ACD/KOC (pH 5.5): 155.73
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 746.40
ACD/KOC (pH 7.4): 3565.38
Polar Surface Area: 39 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 189.8±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  2.836
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.68 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-010  atm-m3/mole
   Group Method:   1.86E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.801E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1311
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9109  (months      )
   Biowin4 (Primary Survey Model) :   2.8862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2835
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9207
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 12.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7196 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.221E+004
      Log Koc:  4.965 

 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 = 2.749 (BCF = 560.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.145E+006  hours   (2.144E+005 days)
    Half-Life from Model Lake : 5.613E+007  hours   (2.339E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.000891        3.48         1000       
   Water     7.76            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.32            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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