ChemSpider 2D Image | 7-Bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine | C11H14BrNO

7-Bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

  • Molecular FormulaC11H14BrNO
  • Average mass256.139 Da
  • Monoisotopic mass255.025864 Da
  • ChemSpider ID15827323

More details:

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

1H-3-Benzazepine, 7-bromo-2,3,4,5-tetrahydro-8-methoxy- [ACD/Index Name]
7-Brom-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin [German] [ACD/IUPAC Name]
7-Bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine [ACD/IUPAC Name]
7-Bromo-8-méthoxy-2,3,4,5-tétrahydro-1H-3-benzazépine [French] [ACD/IUPAC Name]
7-Bromo-8-methoxy-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CHEMBL180166

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

Density: 1.3±0.1 g/cm3
Boiling Point: 346.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.3±27.9 °C
Index of Refraction: 1.552
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.95
Polar Surface Area: 21 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 190.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000551 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):  626.5
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  889.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   1.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.524E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9103
   Biowin2 (Non-Linear Model)     :   0.9008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2903
   Biowin6 (MITI Non-Linear Model):   0.1365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4374
 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):  0.0735 Pa (0.000551 mm Hg)
  Log Koa (Koawin est  ): 9.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-005 
       Octanol/air (Koa) model:  0.000288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00147 
       Mackay model           :  0.00326 
       Octanol/air (Koa) model:  0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1539 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2251
      Log Koc:  3.352 

 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 = 1.600 (BCF = 39.8)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.294E+004  hours   (2206 days)
    Half-Life from Model Lake : 5.777E+005  hours   (2.407E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.0606          2.42         1000       
   Water     16.6            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.369           8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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