ChemSpider 2D Image | 8-Chloro-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine | C19H20ClNO

8-Chloro-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

  • Molecular FormulaC19H20ClNO
  • Average mass313.821 Da
  • Monoisotopic mass313.123352 Da
  • ChemSpider ID115034

More details:

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

1H-3-Benzazepine, 7-chloro-1-(2,3-dihydro-7-benzofuranyl)-2,3,4,5-tetrahydro-3-methyl- [ACD/Index Name]
7-Chlor-1-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin [German] [ACD/IUPAC Name]
7-Chloro-1-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine [ACD/IUPAC Name]
7-Chloro-1-(2,3-dihydro-1-benzofuran-7-yl)-3-méthyl-2,3,4,5-tétrahydro-1H-3-benzazépine [French] [ACD/IUPAC Name]
8-Chloro-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
(+)-8-Chloro-5-[(2,3-dihydrobenzofuran)-7-yl]-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
123424-57-7 [RN]
135925-21-2 [RN]
7-Chloro-1-(2,3-dihydrobenzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine

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

NO 0756 [DBID]
NO 756 [DBID]
NO-756 [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: 431.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.9±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 2.96
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 136.41
ACD/KOC (pH 7.4): 612.10
Polar Surface Area: 12 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 261.3±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-007  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  17.19
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.207E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -5.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0276
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8859  (months      )
   Biowin4 (Primary Survey Model) :   2.7948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2416
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1679
 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):  0.000892 Pa (6.69E-006 mm Hg)
  Log Koa (Koawin est  ): 9.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  0.0017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.2817 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.725 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287491 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.949E+004
      Log Koc:  4.470 

 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 = 2.709 (BCF = 511.5)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+004  hours   (455.5 days)
    Half-Life from Model Lake : 1.194E+005  hours   (4975 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00342         0.128        1000       
   Water     12.2            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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