ChemSpider 2D Image | N-{(4-Methylbenzyl)[(5-methyl-2-furyl)methyl]carbamothioyl}glycine | C17H20N2O3S

N-{(4-Methylbenzyl)[(5-methyl-2-furyl)methyl]carbamothioyl}glycine

  • Molecular FormulaC17H20N2O3S
  • Average mass332.417 Da
  • Monoisotopic mass332.119476 Da
  • ChemSpider ID3395903

More details:

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

({[(5-METHYLFURAN-2-YL)METHYL][(4-METHYLPHENYL)METHYL]CARBAMOTHIOYL}AMINO)ACETIC ACID
2-({[(5-METHYLFURAN-2-YL)METHYL][(4-METHYLPHENYL)METHYL]CARBAMOTHIOYL}AMINO)ACETIC ACID
656815-91-7 [RN]
Glycine, N-[[[(5-methyl-2-furanyl)methyl][(4-methylphenyl)methyl]amino]thioxomethyl]- [ACD/Index Name]
N-{(4-Methylbenzyl)[(5-methyl-2-furyl)methyl]carbamothioyl}glycin [German] [ACD/IUPAC Name]
N-{(4-Methylbenzyl)[(5-methyl-2-furyl)methyl]carbamothioyl}glycine [ACD/IUPAC Name]
N-{(4-Méthylbenzyl)[(5-méthyl-2-furyl)méthyl]carbamothioyl}glycine [French] [ACD/IUPAC Name]
[(((4-METHYLBENZYL)[(5-METHYL-2-FURYL)METHYL]-AMINO)CARBONOTHIOYL)AMINO]ACETIC ACID
[({(4-methylbenzyl)[(5-methyl-2-furyl)methyl]amino}carbonothioyl)amino]acetic acid
[({(4-Methylbenzyl)[(5-methyl-2-furyl)methyl]-amino}carbonothioyl)amino]acetic acid
More...

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

MLS000586594 [DBID]
SMR000207973 [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: 510.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 262.6±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.35
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 263.5±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  10.52
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080106 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 :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.860E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1012
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8498
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 11.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.6922 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.676 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1637
      Log Koc:  3.214 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.446E+008  hours   (2.269E+007 days)
    Half-Life from Model Lake : 5.941E+009  hours   (2.476E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000279        0.889        1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement