ChemSpider 2D Image | L-Prolyl-L-leucine | C10H11N3O2S

L-Prolyl-L-leucine

  • Molecular FormulaC10H11N3O2S
  • Average mass237.278 Da
  • Monoisotopic mass237.057190 Da
  • ChemSpider ID709113

More details:

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

314033-54-0 [RN]
Acetamide, N-(6-amino-4-methoxy-2-benzothiazolyl)- [ACD/Index Name]
L-Prolyl-L-leucine [ACD/IUPAC Name]
N-(6-Amino-4-methoxy-1,3-benzothiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(6-Amino-4-methoxy-1,3-benzothiazol-2-yl)acetamide [ACD/IUPAC Name]
N-(6-Amino-4-méthoxy-1,3-benzothiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
N-(6-Amino-4-methoxy-2-benzothiazolyl)acetamide
N -(6-Amino-4-methoxy-benzothiazol-2-yl)-acetamide
N-(6-amino-4-methoxybenzo[d]thiazol-2-yl)acetamide
N-(6-Amino-4-methoxy-benzothiazol-2-yl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00458720 [DBID]
MFCD00781848 [DBID]
ZINC00321743 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.725
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 69.52
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 69.74
Polar Surface Area: 105 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 165.6±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-009  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  2679
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3731.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.134E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -15.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7429
   Biowin2 (Non-Linear Model)     :   0.9354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1877
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1816
 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):  5.15E-005 Pa (3.86E-007 mm Hg)
  Log Koa (Koawin est  ): 16.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.678 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9316 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1616
      Log Koc:  3.208 

 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 = 0.216 (BCF = 1.644)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+014  hours   (4.194E+012 days)
    Half-Life from Model Lake : 1.098E+015  hours   (4.575E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.39e-010       1.28         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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