Found 35 results

Search term: MF = 'C_{22}H_{20}NO_{5}'
ChemSpider 2D Image | (2S,3R)-3-Methyl-2-{[3-(2-oxo-2H-chromen-3-yl)benzoyl]amino}pentanoate | C22H20NO5

(2S,3R)-3-Methyl-2-{[3-(2-oxo-2H-chromen-3-yl)benzoyl]amino}pentanoate

  • Molecular FormulaC22H20NO5
  • Average mass378.398 Da
  • Monoisotopic mass378.134705 Da
  • ChemSpider ID5443286

  • 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-{[3-(2-oxo-2H-chromen-3-yl)benzoyl]amino}pentanoat [German] [ACD/IUPAC Name]
(2S,3R)-3-Methyl-2-{[3-(2-oxo-2H-chromen-3-yl)benzoyl]amino}pentanoate [ACD/IUPAC Name]
(2S,3R)-3-Méthyl-2-{[3-(2-oxo-2H-chromén-3-yl)benzoyl]amino}pentanoate [French] [ACD/IUPAC Name]
L-Alloisoleucine, N-[3-(2-oxo-2H-1-benzopyran-3-yl)benzoyl]-, ion(1-) [ACD/Index Name]

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

ZINC04084574 [DBID]

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

Density:
Boiling Point: 638.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.7±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 5.15
ACD/KOC (pH 5.5): 34.91
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  3.742
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.592E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0239
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8113  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2557
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6750
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 17.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  1.69E+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 =  51.7527 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  2316
      Log Koc:  3.365 

 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: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.841E+012  hours   (3.684E+011 days)
    Half-Life from Model Lake : 9.644E+013  hours   (4.018E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000127        0.895        1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.808           3.24e+003    0          
     Persistence Time: 785 hr

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