ChemSpider 2D Image | Benzyl 2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylate | C22H23N3O4

Benzyl 2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylate

  • Molecular FormulaC22H23N3O4
  • Average mass393.436 Da
  • Monoisotopic mass393.168854 Da
  • ChemSpider ID560267

More details:

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

2-amino-3-cyano-5-oxo-1'-spiro[7,8-dihydro-6H-1-benzopyran-4,4'-piperidine]carboxylic acid (phenylmethyl) ester
2-Amino-3-cyano-5-oxo-5,6,7,8-tétrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylate [ACD/IUPAC Name]
Benzyl-2-amino-3-cyan-5-oxo-5,6,7,8-tetrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylat [German] [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,4'-piperidine]-1'-carboxylic acid, 2-amino-3-cyano-5,6,7,8-tetrahydro-5-oxo-, phenylmethyl ester [ACD/Index Name]
354555-09-2 [RN]
benzyl 2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydrospiro[chromene-4,4'-piperidine]-1'-carboxylate
benzyl 2-amino-3-cyano-5-oxospiro[7,8-dihydro-6H-chromene-4,4'-piperidine]-1'-carboxylate

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

BAS 07417445 [DBID]
MLS000034161 [DBID]
SMR000014537 [DBID]
ZINC00809309 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 665.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.4±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 104.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.11
    ACD/KOC (pH 5.5): 496.60
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.41
    ACD/KOC (pH 7.4): 500.16
    Polar Surface Area: 106 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 291.3±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-009 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):  217.9
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5977.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -14.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.5935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0038  (months      )
   Biowin4 (Primary Survey Model) :   3.2713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0866
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0764
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  4.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.1375 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2890
      Log Koc:  3.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.056E-011  L/mol-sec
  Kb Half-Life at pH 8: 4.344E+008  years  
  Kb Half-Life at pH 7: 4.344E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.041 (BCF = 11)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.664E+013  hours   (1.943E+012 days)
    Half-Life from Model Lake : 5.088E+014  hours   (2.12E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.39e-007       1.43         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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