N-Isopropyl-S-methyl-N²-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-L-cysteinamide

Molecular FormulaC₂₅H₃₄N₂O₆S
Average mass490.612 Da
Monoisotopic mass490.213745 Da
ChemSpider ID17473626

- 1 of 1 defined stereocentres

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Names and Synonyms

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

N-Isopropyl-S-methyl-N²-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-L-cysteinamid [German] [ACD/IUPAC Name]

N-Isopropyl-S-methyl-N²-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-L-cysteinamide [ACD/IUPAC Name]

N-Isopropyl-S-méthyl-N²-{2-[(3,4,8,8-tétraméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétyl}-L-cystéinamide [French] [ACD/IUPAC Name]

Propanamide, 2-[[2-[(9,10-dihydro-3,4,8,8-tetramethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl)oxy]acetyl]amino]-N-(1-methylethyl)-3-(methylthio)-, (2R)- [ACD/Index Name]

(2R)-3-methylsulfanyl-N-propan-2-yl-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanamide

957024-36-1 [RN]

AO-022/43454120

MCULE-2480029564

MolPort-002-536-265

N-isopropyl-3-(methylsulfanyl)-2-({[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}amino)propanamide

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

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

Density:	1.2±0.1 g/cm³
Boiling Point:	763.7±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization:	111.2±3.0 kJ/mol
Flash Point:	415.7±32.9 °C
Index of Refraction:	1.550
Molar Refractivity:	131.2±0.3 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.30
ACD/LogD (pH 5.5):	4.78
ACD/BCF (pH 5.5):	2512.15
ACD/KOC (pH 5.5):	9448.17
ACD/LogD (pH 7.4):	4.78
ACD/BCF (pH 7.4):	2512.08
ACD/KOC (pH 7.4):	9447.95
Polar Surface Area:	128 Å²
Polarizability:	52.0±0.5 10^-24cm³
Surface Tension:	43.3±3.0 dyne/cm
Molar Volume:	412.0±3.0 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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-017  (Modified Grain method)
    Subcooled liquid VP: 5.75E-014 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):  0.2546
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.395 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.241E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -14.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2430
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7435  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2802
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2800
 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):  7.67E-012 Pa (5.75E-014 mm Hg)
  Log Koa (Koawin est  ): 18.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+005 
       Octanol/air (Koa) model:  1.83E+006 
   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 = 306.9659 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.088 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  4.241E+004
      Log Koc:  4.627 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.464 (BCF = 291.1)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.073E+013  hours   (1.28E+012 days)
    Half-Life from Model Lake : 3.352E+014  hours   (1.397E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00126         0.226        1000       
   Water     5.24            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  3               3.89e+004    0          
     Persistence Time: 5.74e+003 hr

Click to predict properties on the Chemicalize site

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N-Isopropyl-S-methyl-N²-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-L-cysteinamide

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N-Isopropyl-S-methyl-N2-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-L-cysteinamide

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N-Isopropyl-S-methyl-N²-{[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-L-cysteinamide