ChemSpider 2D Image | LY134046 | C10H11Cl2N

LY134046

  • Molecular FormulaC10H11Cl2N
  • Average mass216.107 Da
  • Monoisotopic mass215.026855 Da
  • ChemSpider ID108782

More details:

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

1H-2-Benzazepine, 8,9-dichloro-2,3,4,5-tetrahydro- [ACD/Index Name]
8,9-Dichlor-2,3,4,5-tetrahydro-1H-2-benzazepin [German] [ACD/IUPAC Name]
8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine [ACD/IUPAC Name]
8,9-Dichloro-2,3,4,5-tétrahydro-1H-2-benzazépine [French] [ACD/IUPAC Name]
8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE
LY134046
71274-97-0 [RN]
74039-62-6 [RN]
LY 134046|LY-134046
LY1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Lilly 134046 [DBID]
LY 134046 [DBID]
LY-134046 [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: 323.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.2±27.9 °C
Index of Refraction: 1.559
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 6.09
ACD/KOC (pH 7.4): 57.85
Polar Surface Area: 12 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 173.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000375  (Modified Grain method)
    Subcooled liquid VP: 0.00162 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):  230.5
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.626E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -4.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4883
   Biowin2 (Non-Linear Model)     :   0.0829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0593
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3512
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 8.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  7.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.00564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1445 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5228
      Log Koc:  3.718 

 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 = 2.188 (BCF = 154)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1810  hours   (75.4 days)
    Half-Life from Model Lake : 1.987E+004  hours   (827.7 days)

 Removal In Wastewater Treatment:
    Total removal:              20.10  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           2.98         1000       
   Water     17.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.28            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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