ChemSpider 2D Image | 7-Bromo-1,2,3,4-tetrahydro-9-acridinamine | C13H13BrN2

7-Bromo-1,2,3,4-tetrahydro-9-acridinamine

  • Molecular FormulaC13H13BrN2
  • Average mass277.160 Da
  • Monoisotopic mass276.026215 Da
  • ChemSpider ID37392

More details:

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

7-Brom-1,2,3,4-tetrahydro-9-acridinamin [German] [ACD/IUPAC Name]
7-Bromo-1,2,3,4-tetrahydro-9-acridinamine [ACD/IUPAC Name]
7-Bromo-1,2,3,4-tétrahydro-9-acridinamine [French] [ACD/IUPAC Name]
9-Acridinamine, 7-bromo-1,2,3,4-tetrahydro- [ACD/Index Name]
2-BROMO-5,6,7,8-TETRAHYDROACRIDIN-9-AMINE
5-22-10-00483 [Beilstein]
53970-68-6 [RN]
7-BROMO-1,2,3,4-TETRAHYDROACRIDIN-9-AMINE
7-Bromotacrine
9-Amino-7-bromo-1,2,3,4-tetrahydroacridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0476132 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 458.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.0±28.7 °C
Index of Refraction: 1.707
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 7.33
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 10.91
ACD/KOC (pH 7.4): 75.56
Polar Surface Area: 39 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 182.1±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  5.453
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  569.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-011  atm-m3/mole
   Group Method:   1.07E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -8.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3808
   Biowin2 (Non-Linear Model)     :   0.0336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1660  (months      )
   Biowin4 (Primary Survey Model) :   3.0489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1506
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2116
 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):  0.00205 Pa (1.54E-005 mm Hg)
  Log Koa (Koawin est  ): 12.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0501 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.9863 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.577E+004
      Log Koc:  4.746 

 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 = 2.442 (BCF = 276.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  9.11E+006  hours   (3.796E+005 days)
    Half-Life from Model Lake : 9.938E+007  hours   (4.141E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000521        1.75         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.07            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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