ChemSpider 2D Image | Methyl 3-amino-1-cyano-1-phenyl-1H-indene-2-carboxylate | C18H14N2O2

Methyl 3-amino-1-cyano-1-phenyl-1H-indene-2-carboxylate

  • Molecular FormulaC18H14N2O2
  • Average mass290.316 Da
  • Monoisotopic mass290.105530 Da
  • ChemSpider ID2045175

More details:






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

116617-18-6 [RN]
1H-Indene-2-carboxylic acid, 3-amino-1-cyano-1-phenyl-, methyl ester [ACD/Index Name]
3-Amino-1-cyano-1-phényl-1H-indène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-amino-1-cyano-1-phenyl-1H-indene-2-carboxylate [ACD/IUPAC Name]
Methyl-3-amino-1-cyan-1-phenyl-1H-inden-2-carboxylat [German] [ACD/IUPAC Name]
1H-Indene-2-carboxylicacid, 3-amino-1-cyano-1-phenyl-, methyl ester
3-amino-1-cyano-1-phenyl-indene-2-carboxylic acid methyl ester
METHYL 3-AMINO-1-CYANO-1-PHENYLINDENE-2-CARBOXYLATE
METHYL3-AMINO-1-CYANO-1-PHENYL-1H-INDENE-2-CARBOXYLATE
MFCD00232278 [MDL number]

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

MLS000539982 [DBID]
SMR000125440 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 521.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.2±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 82.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 172.27
    ACD/KOC (pH 5.5): 1356.17
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 186.58
    ACD/KOC (pH 7.4): 1468.81
    Polar Surface Area: 76 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 223.3±5.0 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) =  2.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  439.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  182.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
        Subcooled liquid VP: 9.13E-007 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):  1367
           log Kow used: 2.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  615.66 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Allylic/Vinyl Nitriles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.71E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.757E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.05  (KowWin est)
      Log Kaw used:  -12.155  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.205
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1885
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4498  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4874  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4391
       Biowin6 (MITI Non-Linear Model):   0.1234
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1307
     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):  0.000122 Pa (9.13E-007 mm Hg)
      Log Koa (Koawin est  ): 14.205
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0246 
           Octanol/air (Koa) model:  39.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.471 
           Mackay model           :  0.663 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.1020 E-12 cm3/molecule-sec
          Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.123 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6773
          Log Koc:  3.831 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
      Kb Half-Life at pH 8:      10.614  years  
      Kb Half-Life at pH 7:     106.143  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.880 (BCF = 7.586)
           log Kow used: 2.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.834E+010  hours   (2.431E+009 days)
        Half-Life from Model Lake : 6.364E+011  hours   (2.652E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.29  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.20  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       3.55e-007       4.23         1000       
       Water     22.1            900          1000       
       Soil      77.8            1.8e+003     1000       
       Sediment  0.0907          8.1e+003     0          
         Persistence Time: 1.45e+003 hr
    
    
    
    
                        

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