ChemSpider 2D Image | (2S,3R)-3-Methyl-2-{[(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}pentanoate | C22H24NO6

(2S,3R)-3-Methyl-2-{[(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}pentanoate

  • Molecular FormulaC22H24NO6
  • Average mass398.430 Da
  • Monoisotopic mass398.160919 Da
  • ChemSpider ID1412508

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-3-Methyl-2-{[(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}pentanoat [German] [ACD/IUPAC Name]
(2S,3R)-3-Methyl-2-{[(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetyl]amino}pentanoate [ACD/IUPAC Name]
(2S,3R)-3-Méthyl-2-{[2-(2,3,5-triméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)acétyl]amino}pentanoate [French] [ACD/IUPAC Name]
L-Alloisoleucine, N-[2-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl)acetyl]-, ion(1-) [ACD/Index Name]

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

ZINC02157552 [DBID]

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

Density:
Boiling Point: 666.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.7±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 8.69
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-014  (Modified Grain method)
    Subcooled liquid VP: 1.4E-011 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):  0.7837
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -13.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1237
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2734
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8260
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 18.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  3.13E+005 
   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 = 155.0607 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   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    :  7531
      Log Koc:  3.877 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.763E+012  hours   (1.568E+011 days)
    Half-Life from Model Lake : 4.105E+013  hours   (1.71E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000263        0.261        1000       
   Water     10.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.14            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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