ChemSpider 2D Image | 8-Chloro-2,3,4,5-tetrahydro-5-phenyl-1H-3-benzazepin-7-ol | C16H16ClNO

8-Chloro-2,3,4,5-tetrahydro-5-phenyl-1H-3-benzazepin-7-ol

  • Molecular FormulaC16H16ClNO
  • Average mass273.757 Da
  • Monoisotopic mass273.092041 Da
  • ChemSpider ID129019

More details:

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

1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-phenyl- [ACD/Index Name]
8-Chlor-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol [German] [ACD/IUPAC Name]
8-Chloro-2,3,4,5-tetrahydro-5-phenyl-1H-3-benzazepin-7-ol
8-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol [ACD/IUPAC Name]
8-Chloro-5-phényl-2,3,4,5-tétrahydro-1H-3-benzazépin-7-ol [French] [ACD/IUPAC Name]
106648-57-1 [RN]
8-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL292418/
NOR-R-(+)-SCH-23390 HYDROCHLORIDE

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

SCH-24518 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 211.8±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 13.81
Polar Surface Area: 32 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 224.6±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  662.4
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  263.3 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 :   5.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9419
   Biowin2 (Non-Linear Model)     :   0.8887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0329
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2012
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 13.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  3.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7945 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.975E+005
      Log Koc:  5.296 

 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 = 2.011 (BCF = 102.7)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.794E+008  hours   (7.475E+006 days)
    Half-Life from Model Lake : 1.957E+009  hours   (8.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       7.16e-005       2.13         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.88            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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