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Search term: GOTMKOSCLKVOGG-OAHLLOKOSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | R-(+)-Sch 23390 | C17H18ClNO

R-(+)-Sch 23390

  • Molecular FormulaC17H18ClNO
  • Average mass287.784 Da
  • Monoisotopic mass287.107697 Da
  • ChemSpider ID2300780

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-8-Chlor-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol [German] [ACD/IUPAC Name]
(5R)-8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol [ACD/IUPAC Name]
(5R)-8-Chloro-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-8-chloro-3-methyl-5-phenyl-, (R)-
1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (5R)- [ACD/Index Name]
1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (R)-
87075-17-0 [RN]
R-(+)-Sch 23390
(-)-8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
(+)-8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UGT5535REQ [DBID]
NCGC00024877-01 [DBID]
SCH 23390 [DBID]
SCH-23390 [DBID]
Tocris-0925 [DBID]
UNII:UGT5535REQ [DBID]
UNII-UGT5535REQ [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: 414.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 204.6±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 82.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 1.92
    ACD/KOC (pH 5.5): 11.50
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 87.54
    ACD/KOC (pH 7.4): 523.54
    Polar Surface Area: 23 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 239.6±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  363.3
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.021 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 :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.015E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5761
   Biowin2 (Non-Linear Model)     :   0.1893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   2.8867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5329
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  2.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0593 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.403E+005
      Log Koc:  5.381 

 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 = 2.174 (BCF = 149.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.347E+007  hours   (3.478E+006 days)
    Half-Life from Model Lake : 9.105E+008  hours   (3.794E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       8.83e-005       2.05         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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