ChemSpider 2D Image | N-[Benzyl(3-pyridinylmethyl)carbamothioyl]glycine | C16H17N3O2S

N-[Benzyl(3-pyridinylmethyl)carbamothioyl]glycine

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID678900

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

2-({BENZYL[(PYRIDIN-3-YL)METHYL]CARBAMOTHIOYL}AMINO)ACETIC ACID
694516-61-5 [RN]
Glycine, N-[[(phenylmethyl)(3-pyridinylmethyl)amino]thioxomethyl]- [ACD/Index Name]
N-[Benzyl(3-pyridinylmethyl)carbamothioyl]glycin [German] [ACD/IUPAC Name]
N-[Benzyl(3-pyridinylmethyl)carbamothioyl]glycine [ACD/IUPAC Name]
N-[Benzyl(3-pyridinylméthyl)carbamothioyl]glycine [French] [ACD/IUPAC Name]
(([BENZYL(PYRIDIN-3-YLMETHYL)AMINO]-CARBONOTHIOYL)AMINO)ACETIC ACID
({[benzyl(pyridin-3-ylmethyl)amino]carbonothioyl}amino)acetic acid
({[Benzyl(pyridin-3-ylmethyl)amino]-carbonothioyl}amino)acetic acid
[694516-61-5]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_013075 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.5±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 241.4±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  334.7
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -13.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8538
   Biowin2 (Non-Linear Model)     :   0.8835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9699  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0601
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4667
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 12.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.1715 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1151
      Log Koc:  3.061 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.905E+011  hours   (2.044E+010 days)
    Half-Life from Model Lake :  5.35E+012  hours   (2.229E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.72e-007       1.61         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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