ChemSpider 2D Image | L-Prolyl-L-leucine | C12H8Cl2O3

L-Prolyl-L-leucine

  • Molecular FormulaC12H8Cl2O3
  • Average mass271.096 Da
  • Monoisotopic mass269.985046 Da
  • ChemSpider ID736266

More details:

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

2-Furancarboxaldehyde, 5-[(2,6-dichlorophenoxy)methyl]- [ACD/Index Name]
438218-40-7 [RN]
5-(2,6-dichlorophenoxymethyl)furan-2-carbaldehyde
5-[(2,6-Dichlorophenoxy)methyl]-2-furaldehyde [ACD/IUPAC Name]
5-[(2,6-Dichlorophénoxy)méthyl]-2-furaldéhyde [French] [ACD/IUPAC Name]
5-[(2,6-dichlorophenoxy)methyl]furan-2-carbaldehyde
5-[(2,6-Dichlorphenoxy)methyl]-2-furaldehyd [German] [ACD/IUPAC Name]
L-Prolyl-L-leucine [ACD/IUPAC Name]
5-((2,6-Dichlorophenoxy)methyl)furan-2-carbaldehyde
5-(2,6-Dichloro-phenoxymethyl)-furan-2-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41170330 [DBID]
ZINC00373415 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 406.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.6±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 470.72
    ACD/KOC (pH 5.5): 2849.48
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 470.72
    ACD/KOC (pH 7.4): 2849.48
    Polar Surface Area: 39 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 192.5±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000115 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):  8.25
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.924E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -5.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6702
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1511  (months      )
   Biowin4 (Primary Survey Model) :   3.3997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5100
   Biowin6 (MITI Non-Linear Model):   0.2321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1524
 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):  0.0153 Pa (0.000115 mm Hg)
  Log Koa (Koawin est  ): 9.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.00139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00702 
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5487 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1386
      Log Koc:  3.142 

 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 = 2.311 (BCF = 204.5)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.747E+004  hours   (1144 days)
    Half-Life from Model Lake : 2.998E+005  hours   (1.249E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0692          4.46         1000       
   Water     11.5            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  2.76            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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