ChemSpider 2D Image | 10,11-Dihydrodibenz[b,f]azepine | C14H13N

10,11-Dihydrodibenz[b,f]azepine

  • Molecular FormulaC14H13N
  • Average mass195.260 Da
  • Monoisotopic mass195.104797 Da
  • ChemSpider ID9886

More details:






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

10,11-Dihydrodibenz[b,f]azepine
10,11-Dihydro-5H-dibenz[b,f]azepine
10,11-Dihydro-5H-dibenzo[b,f]azepin [German] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[b,f]azepine [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[b,f]azépine [French] [ACD/IUPAC Name]
10,11-DIHYDRODIBENZO(B,F)AZEPINE
207-787-1 [EINECS]
262BX7OE3U
494-19-9 [RN]
5H-Dibenz[b,f]azepine, 10,11-dihydro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HN8950000 [DBID]
MFCD00005070 [DBID]
56785_FLUKA [DBID]
AI3-39165 [DBID]
BRN 0152732 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
I1308_ALDRICH [DBID]
NSC 72110 [DBID]
NSC72110 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 327.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 161.3±20.6 °C
Index of Refraction: 1.603
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.80
ACD/KOC (pH 5.5): 2364.88
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.80
ACD/KOC (pH 7.4): 2364.93
Polar Surface Area: 12 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 179.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-005  (Modified Grain method)
    MP  (exp database):  105-108 deg C
    Subcooled liquid VP: 0.000421 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):  0.8045
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -4.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5302
   Biowin2 (Non-Linear Model)     :   0.3736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0721
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4487
 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):  0.0561 Pa (0.000421 mm Hg)
  Log Koa (Koawin est  ): 8.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  0.000198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00426 
       Octanol/air (Koa) model:  0.0156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2976 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6288
      Log Koc:  3.799 

 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 = 2.591 (BCF = 389.6)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1452  hours   (60.5 days)
    Half-Life from Model Lake : 1.596E+004  hours   (664.9 days)

 Removal In Wastewater Treatment:
    Total removal:              43.66  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0525          1.27         1000       
   Water     16.2            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  7.17            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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