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ChemSpider 2D Image | Methyl [(6-bromo-2-methyl-1,3-dioxo-1,2,3,4-tetrahydro-4-isoquinolinyl)acetyl]carbamate | C14H13BrN2O5

Methyl [(6-bromo-2-methyl-1,3-dioxo-1,2,3,4-tetrahydro-4-isoquinolinyl)acetyl]carbamate

  • Molecular FormulaC14H13BrN2O5
  • Average mass369.167 Da
  • Monoisotopic mass368.000763 Da
  • ChemSpider ID8537167

More details:

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

[2-(6-Bromo-2-méthyl-1,3-dioxo-1,2,3,4-tétrahydro-4-isoquinoléinyl)acétyl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(6-bromo-1,2,3,4-tetrahydro-2-methyl-1,3-dioxo-4-isoquinolinyl)acetyl]-, methyl ester [ACD/Index Name]
Methyl [(6-bromo-2-methyl-1,3-dioxo-1,2,3,4-tetrahydro-4-isoquinolinyl)acetyl]carbamate [ACD/IUPAC Name]
methyl [(6-bromo-2-methyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-4-yl)acetyl]carbamate
Methyl-[(6-brom-2-methyl-1,3-dioxo-1,2,3,4-tetrahydro-4-isochinolinyl)acetyl]carbamat [German] [ACD/IUPAC Name]
[2-(6-Bromo-2-methyl-1,3-dioxo-1,2,3,4-tetrahydro-isoquinolin-4-yl)-acetyl]-carbamic acid methyl ester

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.14
ACD/KOC (pH 5.5): 127.46
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 88.79
Polar Surface Area: 93 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 236.5±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 5.5E-011 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):  373.6
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6199.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -15.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5256
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2082
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8809
 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):  7.33E-009 Pa (5.5E-011 mm Hg)
  Log Koa (Koawin est  ): 15.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  409 
       Octanol/air (Koa) model:  272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8246 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.413 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1367
      Log Koc:  3.136 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.656  days   
  Kb Half-Life at pH 7:     216.562  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.858E+013  hours   (3.691E+012 days)
    Half-Life from Model Lake : 9.663E+014  hours   (4.026E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.14e-006       2.51         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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