ChemSpider 2D Image | L-Prolyl-L-leucine | C9H8N2OS

L-Prolyl-L-leucine

  • Molecular FormulaC9H8N2OS
  • Average mass192.238 Da
  • Monoisotopic mass192.035736 Da
  • ChemSpider ID788374

More details:






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

2-(Methylsulfanyl)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(Méthylsulfanyl)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(methylsulfanyl)quinazolin-4(3H)-one
2-(methylthio)quinazolin-4(3H)-one
2-Methylsulfanyl-3H-quinazolin-4-one
4(3H)-Quinazolinone, 2-(methylthio)- [ACD/Index Name]
L-Prolyl-L-leucine [ACD/IUPAC Name]
[54855-81-1]
2-(methylsulfanyl)-1,4-dihydroquinazolin-4-one
More...

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

Bionet2_001398 [DBID]
CCRIS 4693 [DBID]
ZINC00500047 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13666]
    • Safety:

      20/21/22 Novochemy [NC-13666]
      20/21/36/37/39 Novochemy [NC-13666]
      GHS07; GHS09 Novochemy [NC-13666]
      H332; H403 Novochemy [NC-13666]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-13666]
      R52/53 Novochemy [NC-13666]
      TBC SynQuest 8H66-1-5E
      Warning Novochemy [NC-13666]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 53.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.33
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.59
ACD/KOC (pH 7.4): 133.70
Polar Surface Area: 67 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 140.7±7.0 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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  1950
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.526E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -9.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4223
   Biowin2 (Non-Linear Model)     :   0.1641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0158
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0970
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.0656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6474 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1193
      Log Koc:  3.077 

 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 = 0.553 (BCF = 3.577)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.081E+008  hours   (8.673E+006 days)
    Half-Life from Model Lake : 2.271E+009  hours   (9.461E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       7.5e-005        6.16         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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