ChemSpider 2D Image | Benalfocin | C11H14ClN

Benalfocin

  • Molecular FormulaC11H14ClN
  • Average mass195.689 Da
  • Monoisotopic mass195.081482 Da
  • ChemSpider ID110500

More details:

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

1H-3-Benzazepine, 6-chloro-2,3,4,5-tetrahydro-3-methyl- [ACD/Index Name]
6-Chlor-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin [German] [ACD/IUPAC Name]
6-Chloro-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine [ACD/IUPAC Name]
6-Chloro-3-méthyl-2,3,4,5-tétrahydro-1H-3-benzazépine [French] [ACD/IUPAC Name]
73943-10-9 [RN]
Benalfocin
YCN2U5UGIQ
6-Chloro-2,3,4,5-tetrahydro-3-methyl-1H-3-benzazepine
6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SKF 86466 [DBID]
C10970 [DBID]
Lopac-S-1563 [DBID]
NCGC00015930-01 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 288.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 128.0±27.3 °C
Index of Refraction: 1.548
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.55
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 36.35
ACD/KOC (pH 7.4): 343.76
Polar Surface Area: 3 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 177.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00577  (Modified Grain method)
    Subcooled liquid VP: 0.0131 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):  632.9
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1219.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.347E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -2.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3377
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1441
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0336
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 6.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  5.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  4.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.9211 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.068818 E-17 cm3/molecule-sec
      Half-Life =     0.226 Days (at 7E11 mol/cm3)
      Half-Life =      5.426 Hrs
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2334
      Log Koc:  3.368 

 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 = 1.887 (BCF = 77.15)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       33.8  hours   (1.408 days)
    Half-Life from Model Lake :        486  hours   (20.25 days)

 Removal In Wastewater Treatment:
    Total removal:              11.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.99  percent
    Total to Air:                1.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0616          1.16         1000       
   Water     16.9            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.881           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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