ChemSpider 2D Image | Diethyl 2'-amino-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate | C21H24N2O6

Diethyl 2'-amino-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

  • Molecular FormulaC21H24N2O6
  • Average mass400.425 Da
  • Monoisotopic mass400.163422 Da
  • ChemSpider ID2136060

More details:






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

2'-Amino-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2'-amino-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate [ACD/IUPAC Name]
Diethyl-2'-amino-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylat [German] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'-[4H]pyran]-3',5'-dicarboxylic acid, 2'-amino-1,2-dihydro-2-oxo-6'-propyl-, diethyl ester [ACD/Index Name]
ethyl 2-amino-5-(ethoxycarbonyl)-8-oxo-6-propylspiro[4H-pyran-4,3'-indoline]-3-carboxylate

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

A1279/0058482 [DBID]
BAS 01108192 [DBID]
ChemDiv1_002230 [DBID]
EU-0084705 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.0±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 103.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.43
ACD/KOC (pH 5.5): 1394.33
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.32
ACD/KOC (pH 7.4): 1393.41
Polar Surface Area: 117 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 304.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  33.38
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5066.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -14.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7380
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6691
   Biowin6 (MITI Non-Linear Model):   0.2705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3188
 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):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 17.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  2.61E+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 = 103.2840 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  271.5
      Log Koc:  2.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.067 (BCF = 11.67)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.615E+013  hours   (1.09E+012 days)
    Half-Life from Model Lake : 2.853E+014  hours   (1.189E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       3.35e-007       2.22         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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