ChemSpider 2D Image | SKF-83822 | C20H22ClNO2

SKF-83822

  • Molecular FormulaC20H22ClNO2
  • Average mass343.847 Da
  • Monoisotopic mass343.133911 Da
  • ChemSpider ID8195926

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-1-(3-methylphenyl)-3-(2-propen-1-yl)- [ACD/Index Name]
3-Allyl-6-chlor-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7,8-diol [German] [ACD/IUPAC Name]
3-Allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol [ACD/IUPAC Name]
3-Allyl-6-chloro-1-(3-méthylphényl)-2,3,4,5-tétrahydro-1H-3-benzazépine-7,8-diol [French] [ACD/IUPAC Name]
3-allyl-6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
74115-08-5 [RN]
N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol
SKF-83822
6-chloro-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
MCL-210
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

661JNG0144 [DBID]
CHEBI:64004 [DBID]
UNII:661JNG0144 [DBID]
  • Miscellaneous
    • Chemical Class:

      A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substi tuents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, ; alpha 1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following; subcutaneous administrati on in monkeys. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64004
      A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substi tuents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, <greek> alpha</greek>1A and <greek>alpha</greek>1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. ChEBI CHEBI:64004

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 485.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 247.5±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 71.24
ACD/KOC (pH 5.5): 338.17
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 878.77
ACD/KOC (pH 7.4): 4171.33
Polar Surface Area: 44 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 283.5±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-011  (Modified Grain method)
    Subcooled liquid VP: 4.78E-009 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):  28.17
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.997 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 :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5918
   Biowin2 (Non-Linear Model)     :   0.0715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8661  (months      )
   Biowin4 (Primary Survey Model) :   2.7721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1365
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9663
 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):  6.37E-007 Pa (4.78E-009 mm Hg)
  Log Koa (Koawin est  ): 17.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71 
       Octanol/air (Koa) model:  1.5E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.0326 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.341E+006
      Log Koc:  6.369 

 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 = 2.877 (BCF = 753.4)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.065E+011  hours   (2.527E+010 days)
    Half-Life from Model Lake : 6.617E+012  hours   (2.757E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       1.88e-006       1.31         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr




                    

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