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ChemSpider 2D Image | Methyl 5H-dibenzo[b,f]azepine-5-carboxylate | C16H13NO2

Methyl 5H-dibenzo[b,f]azepine-5-carboxylate

  • Molecular FormulaC16H13NO2
  • Average mass251.280 Da
  • Monoisotopic mass251.094635 Da
  • ChemSpider ID2167216

More details:






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

5H-Dibenz[b,f]azepine-5-carboxylic acid, methyl ester [ACD/Index Name]
5H-Dibenzo[b,f]azépine-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Dibenzo[b,f]azepine-5-carboxylic acid methyl ester
Methyl 5H-dibenzo[b,f]azepine-5-carboxylate [ACD/IUPAC Name]
Methyl-5H-dibenzo[b,f]azepin-5-carboxylat [German] [ACD/IUPAC Name]
10.1016/j.bmc.2013.12.035
METHYL BENZO[B][1]BENZAZEPINE-11-CARBOXYLATE
methyl dibenzo[b,f]azepine-5-carboxylate

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

AJ-292/15089090 [DBID]
BAS 02535293 [DBID]
ChemDiv1_024132 [DBID]
ChemDivAM_001116 [DBID]
ZINC04119978 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 397.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.0±22.3 °C
Index of Refraction: 1.623
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 292.79
ACD/KOC (pH 5.5): 2028.44
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 292.79
ACD/KOC (pH 7.4): 2028.44
Polar Surface Area: 30 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 205.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-006  (Modified Grain method)
    Subcooled liquid VP: 6.25E-005 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):  0.1108
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.6106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0004
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1540
 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):  0.00833 Pa (6.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00036 
       Octanol/air (Koa) model:  0.0437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3997 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5905
      Log Koc:  3.771 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.694E-026  L/mol-sec
  Kb Half-Life at pH 8: 2.266E+023  years  
  Kb Half-Life at pH 7: 2.266E+024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.098 (BCF = 1253)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.933E+004  hours   (3305 days)
    Half-Life from Model Lake : 8.655E+005  hours   (3.606E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0203          0.813        1000       
   Water     11.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  22.1            8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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