Methyl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

Molecular FormulaC₂₀H₁₈N₄O₇
Average mass426.379 Da
Monoisotopic mass426.117554 Da
ChemSpider ID21344447

- 1 of 1 defined stereocentres

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Names and Synonyms

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

(3R)-6'-Amino-1-(2-amino-2-oxoéthyl)-5'-cyano-2'-(2-méthoxy-2-oxoéthyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate de méthyle [French] [ACD/IUPAC Name]

Methyl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate [ACD/IUPAC Name]

Methyl-(3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyan-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylat [German] [ACD/IUPAC Name]

Spiro[3H-indole-3,4'-[4H]pyran]-2'-acetic acid, 6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-1,2-dihydro-3'-(methoxycarbonyl)-2-oxo-, methyl ester, (3R)- [ACD/Index Name]

1212097-08-9 [RN]

methyl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.5±0.1 g/cm³
Boiling Point:	816.4±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization:	118.7±3.0 kJ/mol
Flash Point:	447.6±34.3 °C
Index of Refraction:	1.657
Molar Refractivity:	103.2±0.4 cm³
#H bond acceptors:	11
#H bond donors:	4
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	1.45
ACD/LogD (pH 5.5):	0.70
ACD/BCF (pH 5.5):	2.02
ACD/KOC (pH 5.5):	57.63
ACD/LogD (pH 7.4):	0.70
ACD/BCF (pH 7.4):	2.02
ACD/KOC (pH 7.4):	57.63
Polar Surface Area:	175 Å²
Polarizability:	40.9±0.5 10^-24cm³
Surface Tension:	79.3±5.0 dyne/cm
Molar Volume:	280.5±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) =  -2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-015  (Modified Grain method)
    Subcooled liquid VP: 3.5E-012 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):  3573
       log Kow used: -2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.710E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.12  (KowWin est)
  Log Kaw used:  -18.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2428
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1502  (months      )
   Biowin4 (Primary Survey Model) :   3.9162  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6909
   Biowin6 (MITI Non-Linear Model):   0.1824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8590
 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):  4.67E-010 Pa (3.5E-012 mm Hg)
  Log Koa (Koawin est  ): 16.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+003 
       Octanol/air (Koa) model:  9.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5525 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.99
      Log Koc:  1.204 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.103E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.141  days   
  Kb Half-Life at pH 7:       1.044  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+017  hours   (1.003E+016 days)
    Half-Life from Model Lake : 2.627E+018  hours   (1.095E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.02e-008       2.53         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site

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Methyl (3R)-6'-amino-1-(2-amino-2-oxoethyl)-5'-cyano-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

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