ChemSpider 2D Image | (1R)-3-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol | C19H20BrNO2

(1R)-3-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

  • Molecular FormulaC19H20BrNO2
  • Average mass374.272 Da
  • Monoisotopic mass373.067749 Da
  • ChemSpider ID8627436
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R)-3-Allyl-6-brom-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7,8-diol [German] [ACD/IUPAC Name]
(1R)-3-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol [ACD/IUPAC Name]
(1R)-3-Allyl-6-bromo-1-phényl-2,3,4,5-tétrahydro-1H-3-benzazépine-7,8-diol [French] [ACD/IUPAC Name]
(1R)-6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
1H-3-Benzazepine-7,8-diol, 6-bromo-2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-, (1R)- [ACD/Index Name]
(5R)-9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
R-(+)6-Br-APD3-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 475.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.3±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 80.85
ACD/KOC (pH 5.5): 376.02
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 943.16
ACD/KOC (pH 7.4): 4386.41
Polar Surface Area: 44 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 271.5±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-011  (Modified Grain method)
    Subcooled liquid VP: 4.65E-009 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):  33.34
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -13.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7228
   Biowin2 (Non-Linear Model)     :   0.1921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9663  (months      )
   Biowin4 (Primary Survey Model) :   2.8134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0997
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0695
 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):  6.2E-007 Pa (4.65E-009 mm Hg)
  Log Koa (Koawin est  ): 17.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84 
       Octanol/air (Koa) model:  1.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.5417 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.445E+006
      Log Koc:  6.160 

 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 = 2.645 (BCF = 441.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+012  hours   (5.419E+010 days)
    Half-Life from Model Lake : 1.419E+013  hours   (5.911E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       9.88e-007       1.4          1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

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