ChemSpider 2D Image | 7-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine | C11H14ClN

7-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

  • Molecular FormulaC11H14ClN
  • Average mass195.689 Da
  • Monoisotopic mass195.081482 Da
  • ChemSpider ID11323304

More details:

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

1H-3-Benzazepine, 7-chloro-2,3,4,5-tetrahydro-1-methyl- [ACD/Index Name]
7-Chlor-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin [German] [ACD/IUPAC Name]
7-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine [ACD/IUPAC Name]
7-Chloro-1-méthyl-2,3,4,5-tétrahydro-1H-3-benzazépine [French] [ACD/IUPAC Name]
(1R,S)-7-chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-benzazepine
616201-89-9 [RN]
7-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CHEMBL181672
MFCD20662774

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 299.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 135.0±27.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.55
    Polar Surface Area: 12 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 182.0±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.0033 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):  1102
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  523.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-007  atm-m3/mole
   Group Method:   6.14E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -4.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.6174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1685
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1979
 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):  0.44 Pa (0.0033 mm Hg)
  Log Koa (Koawin est  ): 7.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-006 
       Octanol/air (Koa) model:  8.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000246 
       Mackay model           :  0.000545 
       Octanol/air (Koa) model:  0.000677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1718 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000396 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5122
      Log Koc:  3.709 

 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 = 1.670 (BCF = 46.79)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.334E+004  hours   (555.9 days)
    Half-Life from Model Lake : 1.457E+005  hours   (6069 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0987          2.78         1000       
   Water     17.9            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement