ChemSpider 2D Image | L-Prolyl-L-leucine | C9H10N2O2S

L-Prolyl-L-leucine

  • Molecular FormulaC9H10N2O2S
  • Average mass210.253 Da
  • Monoisotopic mass210.046295 Da
  • ChemSpider ID85661

More details:

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

2-Benzothiazolamine, 5,6-dimethoxy- [ACD/Index Name]
5,6-Dimethoxy-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
5,6-Dimethoxy-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
5,6-Diméthoxy-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
5,6-dimethoxy-2-Benzothiazolamine
5,6-dimethoxybenzo[d]thiazol-2-amine
5,6-Dimethoxy-benzothiazol-2-ylamin e
5,6-Dimethoxy-benzothiazol-2-ylamine
6294-52-6 [RN]
L-Prolyl-L-leucine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS166854 [DBID]
AIDS-166854 [DBID]
BRN 0911482 [DBID]
NSC9444 [DBID]
ZINC00392065 [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: 366.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.4±28.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 58.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 4.62
    ACD/KOC (pH 5.5): 90.90
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.37
    ACD/KOC (pH 7.4): 145.06
    Polar Surface Area: 86 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 156.5±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-006  (Modified Grain method)
    Subcooled liquid VP: 8.32E-005 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):  1519
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3026.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -10.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6775
   Biowin2 (Non-Linear Model)     :   0.9317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3367
   Biowin6 (MITI Non-Linear Model):   0.1364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5643
 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):  0.0111 Pa (8.32E-005 mm Hg)
  Log Koa (Koawin est  ): 12.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  0.579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00967 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  834.5
      Log Koc:  2.921 

 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 = 0.568 (BCF = 3.7)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+009  hours   (7.64E+007 days)
    Half-Life from Model Lake :     2E+010  hours   (8.334E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       5.1e-006        1.27         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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