ChemSpider 2D Image | 6-Chloro-7,8-diethyl-1-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxamide | C21H25ClN2O2

6-Chloro-7,8-diethyl-1-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxamide

  • Molecular FormulaC21H25ClN2O2
  • Average mass372.888 Da
  • Monoisotopic mass372.160461 Da
  • ChemSpider ID115399

More details:

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

3H-3-Benzazepine-3-carboxamide, 6-chloro-7,8-diethyl-1,2,4,5-tetrahydro-1-(4-hydroxyphenyl)- [ACD/Index Name]
6-Chlor-7,8-diethyl-1-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3H-3-benzazepin-3-carboxamid [German] [ACD/IUPAC Name]
6-Chloro-7,8-diethyl-1-(4-hydroxyphenyl)-1,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxamide [ACD/IUPAC Name]
6-Chloro-7,8-diéthyl-1-(4-hydroxyphényl)-1,2,4,5-tétrahydro-3H-3-benzazépine-3-carboxamide [French] [ACD/IUPAC Name]
125375-99-7 [RN]
6-Chloro-7,8-diethylcarbamoyl-1-(4'-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CARBAMIC ACID, ETHYL-,(1R)-6-CHLORO-2,3,4,5-TETRAHYDRO-1-(4-HYDROXYPHENYL)-1H-3-BENZAZEPINE-7,8-DIYLESTER, MONOHYDROCHLORIDE (9CI)
SK&F R-106114
Skf-R-106114

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 279.4±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3249.45
ACD/KOC (pH 5.5): 11359.09
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3240.58
ACD/KOC (pH 7.4): 11328.08
Polar Surface Area: 67 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 303.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.17E-010 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):  0.732
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41885 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Phenols
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.366E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -13.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7221
   Biowin2 (Non-Linear Model)     :   0.2526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9255  (months      )
   Biowin4 (Primary Survey Model) :   2.9100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4223
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8085
 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):  6.89E-008 Pa (5.17E-010 mm Hg)
  Log Koa (Koawin est  ): 18.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.5 
       Octanol/air (Koa) model:  6.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4052 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.191E+006
      Log Koc:  6.076 

 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 = 3.239 (BCF = 1733)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.192E+011  hours   (3.83E+010 days)
    Half-Life from Model Lake : 1.003E+013  hours   (4.178E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       1.18e-005       3.7          1000       
   Water     5.67            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement