ChemSpider 2D Image | (5R)-3-Methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol | C17H19NO

(5R)-3-Methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID4470916

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-3-Methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol [ACD/IUPAC Name]
(5R)-3-Methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol [German] [ACD/IUPAC Name]
(5R)-3-Méthyl-5-phényl-2,3,4,5-tétrahydro-1H-3-benzazépin-7-ol [French] [ACD/IUPAC Name]
1H-3-Benzazepin-7-ol, 2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (5R)- [ACD/Index Name]
300561-61-9 [RN]
3-Methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
99234-87-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287504/
SCH23982
SCH-23982

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

Density: 1.1±0.1 g/cm3
Boiling Point: 403.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 202.2±27.4 °C
Index of Refraction: 1.598
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.08
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 17.27
ACD/KOC (pH 7.4): 129.60
Polar Surface Area: 23 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 227.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 2.79E-007 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):  28.63
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.338 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -7.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7632
   Biowin2 (Non-Linear Model)     :   0.6642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1442
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1065
 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):  3.72E-005 Pa (2.79E-007 mm Hg)
  Log Koa (Koawin est  ): 10.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.6838 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.551 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2667
      Log Koc:  3.426 

 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 = 1.913 (BCF = 81.93)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+006  hours   (4.724E+004 days)
    Half-Life from Model Lake : 1.237E+007  hours   (5.153E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.014           0.658        1000       
   Water     14.9            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.832           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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