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ChemSpider 2D Image | Methyl [(6-fluoro-2-methyl-1,3-dioxo-1,2,3,4-tetrahydro-4-isoquinolinyl)acetyl]carbamate | C14H13FN2O5

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

  • Molecular FormulaC14H13FN2O5
  • Average mass308.262 Da
  • Monoisotopic mass308.080841 Da
  • ChemSpider ID8645919

More details:

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

[2-(6-Fluoro-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-fluoro-1,2,3,4-tetrahydro-2-methyl-1,3-dioxo-4-isoquinolinyl)acetyl]-, methyl ester [ACD/Index Name]
Methyl [(6-fluoro-2-methyl-1,3-dioxo-1,2,3,4-tetrahydro-4-isoquinolinyl)acetyl]carbamate [ACD/IUPAC Name]
methyl [(6-fluoro-2-methyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-4-yl)acetyl]carbamate
Methyl-[(6-fluor-2-methyl-1,3-dioxo-1,2,3,4-tetrahydro-4-isochinolinyl)acetyl]carbamat [German] [ACD/IUPAC Name]
[2-(6-Fluoro-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: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.545
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 68.90
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 47.55
Polar Surface Area: 93 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 224.5±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-012  (Modified Grain method)
    Subcooled liquid VP: 4.89E-010 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):  1686
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.908E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -14.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6008
   Biowin2 (Non-Linear Model)     :   0.2028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1063
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5218
 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):  6.52E-008 Pa (4.89E-010 mm Hg)
  Log Koa (Koawin est  ): 13.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9608 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.461500 E-17 cm3/molecule-sec
      Half-Life =     0.784 Days (at 7E11 mol/cm3)
      Half-Life =     18.819 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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.426E+012  hours   (3.511E+011 days)
    Half-Life from Model Lake : 9.192E+013  hours   (3.83E+012 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       5.08e-006       2.63         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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