ChemSpider 2D Image | (1S)-6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol | C16H16ClNO2

(1S)-6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

  • Molecular FormulaC16H16ClNO2
  • Average mass289.757 Da
  • Monoisotopic mass289.086945 Da
  • ChemSpider ID5036300

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-6-Chlor-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7,8-diol [German] [ACD/IUPAC Name]
(1S)-6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol [ACD/IUPAC Name]
(1S)-6-Chloro-1-phényl-2,3,4,5-tétrahydro-1H-3-benzazépine-7,8-diol [French] [ACD/IUPAC Name]
1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-phenyl-, (1S)- [ACD/Index Name]

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

Lopac-S-143 [DBID]
NCGC00015910-01 [DBID]
NCGC00025166-01 [DBID]
Tocris-1447 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction: 1.631
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 18.56
Polar Surface Area: 52 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 223.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.23E-008 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):  1378
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1610.4 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 :   5.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -13.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0501
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0413
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0250
 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):  4.31E-006 Pa (3.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4599 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.333E+005
      Log Koc:  5.523 

 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 = 1.642 (BCF = 43.83)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+012  hours   (7.389E+010 days)
    Half-Life from Model Lake : 1.935E+013  hours   (8.061E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       1.51e-007       1.84         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.316           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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