ChemSpider 2D Image | SKF-83959, (R)- | C18H20ClNO2

SKF-83959, (R)-

  • Molecular FormulaC18H20ClNO2
  • Average mass317.810 Da
  • Monoisotopic mass317.118256 Da
  • ChemSpider ID117797

More details:

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

1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-3-methyl-1-(3-methylphenyl)- [ACD/Index Name]
6-Chlor-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7,8-diol [German] [ACD/IUPAC Name]
6-Chloro-2,3,4,5-tetrahydro-3-methyl-1-(3-methylphenyl)-1H-3-benzazepine-7,8-diol
6-Chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol [ACD/IUPAC Name]
6-Chloro-3-méthyl-1-(3-méthylphényl)-2,3,4,5-tétrahydro-1H-3-benzazépine-7,8-diol [French] [ACD/IUPAC Name]
6-Chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
80751-85-5 [RN]
N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol
SKF-83959, (R)-
SKF-83959, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8CJ9F3C4Q0 [DBID]
CHEBI:64001 [DBID]
SKF-83959 [DBID]
UNII:8CJ9F3C4Q0 [DBID]
39YLC3L0ZU [DBID]
C3335F4P86 [DBID]
  • Miscellaneous

    • Chemical Class:

      A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substi tuents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, pr oducing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64001, CHEBI:64001

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 234.8±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 25.51
ACD/KOC (pH 5.5): 155.84
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 338.44
ACD/KOC (pH 7.4): 2067.71
Polar Surface Area: 44 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 254.3±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  212.6
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.46 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 :   1.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.281E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -13.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6042
   Biowin2 (Non-Linear Model)     :   0.1003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9236  (months      )
   Biowin4 (Primary Survey Model) :   2.8097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1266
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8513
 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):  2.81E-006 Pa (2.11E-008 mm Hg)
  Log Koa (Koawin est  ): 17.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  2.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.3112 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.569E+005
      Log Koc:  5.817 

 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 = 2.226 (BCF = 168.2)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.675E+011  hours   (3.198E+010 days)
    Half-Life from Model Lake : 8.372E+012  hours   (3.489E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       3.46e-007       1.7          1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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