ChemSpider 2D Image | 2-Methyl 4-propyl 3-methyl-5-[(tetrahydro-2-furanylcarbonyl)amino]-2,4-thiophenedicarboxylate | C16H21NO6S

2-Methyl 4-propyl 3-methyl-5-[(tetrahydro-2-furanylcarbonyl)amino]-2,4-thiophenedicarboxylate

  • Molecular FormulaC16H21NO6S
  • Average mass355.406 Da
  • Monoisotopic mass355.108948 Da
  • ChemSpider ID3373981

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[[(tetrahydro-2-furanyl)carbonyl]amino]-, 2-methyl 4-propyl ester [ACD/Index Name]
2-Methyl 4-propyl 3-methyl-5-[(tetrahydro-2-furanylcarbonyl)amino]-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
2-Methyl-4-propyl-3-methyl-5-[(tetrahydro-2-furanylcarbonyl)amino]-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
3-Méthyl-5-[(tétrahydro-2-furanylcarbonyl)amino]-2,4-thiophènedicarboxylate de 2-méthyle et de 4-propyle [French] [ACD/IUPAC Name]
2-methyl 4-propyl 3-methyl-5-[(tetrahydrofuran-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
3-methyl-5-(tetrahydrofuran-2-carbonylamino)thiophene-2,4-dicarboxylic acid O2-methyl ester O4-propyl ester
3-Methyl-5-[(tetrahydro-furan-2-carbonyl)-amino]-thiophene-2,4-dicarboxylic acid 2-methyl ester 4-propyl ester
methyl 3-methyl-5-(oxolan-2-ylcarbonylamino)-4-(propoxycarbonyl)thiophene-2-carboxylate
MFCD03072828

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

MLS000699338 [DBID]
SMR000227813 [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: 529.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.3±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.81
ACD/KOC (pH 5.5): 1120.69
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.81
ACD/KOC (pH 7.4): 1120.67
Polar Surface Area: 119 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 272.9±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.76E-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):  32.1
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3273.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -13.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8442
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9200  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6831
   Biowin6 (MITI Non-Linear Model):   0.4309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4449
 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):  1.03E-005 Pa (7.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7394 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.29
      Log Koc:  1.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.202E-002  L/mol-sec
  Kb Half-Life at pH 8:     111.391  days   
  Kb Half-Life at pH 7:       3.050  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.331 (BCF = 21.44)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.04E+011  hours   (2.1E+010 days)
    Half-Life from Model Lake : 5.498E+012  hours   (2.291E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       2.89e-007       9.97         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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