ChemSpider 2D Image | Ethyl 3-methyl-5-{[(3-methylbutanoyl)carbamothioyl]amino}-2-thiophenecarboxylate | C14H20N2O3S2

Ethyl 3-methyl-5-{[(3-methylbutanoyl)carbamothioyl]amino}-2-thiophenecarboxylate

  • Molecular FormulaC14H20N2O3S2
  • Average mass328.450 Da
  • Monoisotopic mass328.091522 Da
  • ChemSpider ID700718

More details:

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

2-Thiophenecarboxylic acid, 3-methyl-5-[[[(3-methyl-1-oxobutyl)amino]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
3-Méthyl-5-{[(3-méthylbutanoyl)carbamothioyl]amino}-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-methyl-5-{[(3-methylbutanoyl)carbamothioyl]amino}-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-3-methyl-5-{[(3-methylbutanoyl)carbamothioyl]amino}-2-thiophencarboxylat [German] [ACD/IUPAC Name]
ethyl 3-methyl-5-({[(3-methylbutanoyl)amino]carbonothioyl}amino)-2-thiophenecarboxylate
ETHYL 3-METHYL-5-{[(3-METHYLBUTANAMIDO)METHANETHIOYL]AMINO}THIOPHENE-2-CARBOXYLATE

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

MLS000575738 [DBID]
SMR000196774 [DBID]
ZINC00307968 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.85
ACD/KOC (pH 5.5): 1570.84
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.77
ACD/KOC (pH 7.4): 1562.52
Polar Surface Area: 128 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 262.9±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-010  (Modified Grain method)
    Subcooled liquid VP: 6.7E-008 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):  6.216
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8974 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.736E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -9.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2403
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4311
   Biowin6 (MITI Non-Linear Model):   0.1834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9476
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  8.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.0113 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.15
      Log Koc:  1.852 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.120 (BCF = 131.9)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.13E+008  hours   (1.304E+007 days)
    Half-Life from Model Lake : 3.415E+009  hours   (1.423E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.000468        1.34         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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