ChemSpider 2D Image | L-Prolyl-L-leucine | C19H18O6

L-Prolyl-L-leucine

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID548014

More details:

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

16692-52-7 [RN]
3,5,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Triméthoxy-2-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3,5,7-trimethoxy-2-(4-methoxyphenyl)- [ACD/Index Name]
Flavone, 3,4',5,7-tetramethoxy-
L-Prolyl-L-leucine [ACD/IUPAC Name]
TETRAMETHYLKAEMPFEROL
16790-93-5 [RN]
19(S)-Hydroxyconopharyngine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

960ZC9V914 [DBID]
UNII:960ZC9V914 [DBID]
ZINC04716509 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 239.2±30.2 °C
Index of Refraction: 1.596
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.54
ACD/KOC (pH 5.5): 702.35
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.54
ACD/KOC (pH 7.4): 702.35
Polar Surface Area: 63 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 264.8±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.03E-007 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):  17.41
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -9.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7717
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1790  (months      )
   Biowin4 (Primary Survey Model) :   3.6303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6447
   Biowin6 (MITI Non-Linear Model):   0.3677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0081
 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):  5.37E-005 Pa (4.03E-007 mm Hg)
  Log Koa (Koawin est  ): 12.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0558 
       Octanol/air (Koa) model:  1.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.3684 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1863
      Log Koc:  3.270 

 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 = 0.802 (BCF = 6.338)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+008  hours   (9.174E+006 days)
    Half-Life from Model Lake : 2.402E+009  hours   (1.001E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       9.38e-005       0.345        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.291           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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