ChemSpider 2D Image | Methyl 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-nitrobenzoate | C18H16N2O5

Methyl 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-nitrobenzoate

  • Molecular FormulaC18H16N2O5
  • Average mass340.330 Da
  • Monoisotopic mass340.105927 Da
  • ChemSpider ID601706

More details:

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

3-(3,4-Dihydro-1H-isoquinoline-2-carbonyl)-5-nitro-benzoic acid methyl ester
3-(3,4-Dihydro-2(1H)-isoquinoléinylcarbonyl)-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-5-nitro-, methyl ester [ACD/Index Name]
Methyl 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-(3,4-dihydro-2(1H)-isochinolinylcarbonyl)-5-nitrobenzoat [German] [ACD/IUPAC Name]
328284-57-7 [RN]
methyl 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-nitrobenzoate
methyl 3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-5-nitrobenzoate
methyl 3-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-5-nitrobenzoate
methyl 3-nitro-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00856737 [DBID]
BIM-0000701.P001 [DBID]
CBMicro_000929 [DBID]
ZINC00060834 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.7±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.52
    ACD/KOC (pH 5.5): 875.46
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.52
    ACD/KOC (pH 7.4): 875.46
    Polar Surface Area: 92 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 254.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-010  (Modified Grain method)
    Subcooled liquid VP: 7.29E-008 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):  20.17
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7195
   Biowin2 (Non-Linear Model)     :   0.9533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0513
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7707
 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):  9.72E-006 Pa (7.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8247 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4073
      Log Koc:  3.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.777E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.032  days   
  Kb Half-Life at pH 7:      10.315  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.243 (BCF = 17.52)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+011  hours   (4.206E+009 days)
    Half-Life from Model Lake : 1.101E+012  hours   (4.588E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.54e-006       8.33         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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