ChemSpider 2D Image | 2-Methyl-2-propanyl 2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylate | C21H29N3O4

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

  • Molecular FormulaC21H29N3O4
  • Average mass387.473 Da
  • Monoisotopic mass387.215820 Da
  • ChemSpider ID1490646

More details:

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

2-Amino-3-cyano-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-amino-3-cyan-7,7-dimethyl-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-7,7-dimethyl-5-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
2-amino-3-cyano-7,7-dimethyl-1'-(tert-butoxycarbonyl)-5-oxo-5,6,7,8-tetrahydrospiro[4H-chromene-4,4'-piperidine]
340812-20-6 [RN]
FDXIODBMEDEMGS-UHFFFAOYSA-N
tert-butyl 2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-1'H-spiro[chromene-4,4'-piperidine]-1'-carboxylate
tert-butyl 2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrospiro[chromene-4,4'-piperidine]-1'-carboxylate
TERT-BUTYL 2-AMINO-3-CYANO-7,7-DIMETHYL-5-OXOSPIRO[6,8-DIHYDROCHROMENE-4,4'-PIPERIDINE]-1'-CARBOXYLATE

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

ZINC02334802 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 585.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 307.9±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 103.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.68
    ACD/KOC (pH 5.5): 775.77
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.24
    ACD/KOC (pH 7.4): 781.51
    Polar Surface Area: 106 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 314.2±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  84.37
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12473 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 :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2111
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5707  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7564
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  2.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1652 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 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): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  695
      Log Koc:  2.842 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.446 (BCF = 27.93)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.075E+011  hours   (3.781E+010 days)
    Half-Life from Model Lake :   9.9E+012  hours   (4.125E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.5e-007        1.54         1000       
   Water     8.54            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.8e+003 hr

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