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

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

  • Molecular FormulaC16H21NO6S
  • Average mass355.406 Da
  • Monoisotopic mass355.108948 Da
  • ChemSpider ID3860017

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-(1-methylethyl) ester [ACD/Index Name]
3-Méthyl-5-[(tétrahydro-2-furanylcarbonyl)amino]-2,4-thiophènedicarboxylate de 4-isopropyle et de 2-méthyle [French] [ACD/IUPAC Name]
4-Isopropyl 2-methyl 3-methyl-5-[(tetrahydro-2-furanylcarbonyl)amino]-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
4-Isopropyl 2-methyl 3-methyl-5-[(tetrahydrofuran-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
4-Isopropyl-2-methyl-3-methyl-5-[(tetrahydro-2-furanylcarbonyl)amino]-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
2-methyl 4-propan-2-yl 3-methyl-5-[(tetrahydrofuran-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
3-Methyl-5-[(tetrahydro-furan-2-carbonyl)-amino]-thiophene-2,4-dicarboxylic acid 4-isopropyl ester 2-methyl ester
methyl 3-methyl-4-[(methylethyl)oxycarbonyl]-5-(oxolan-2-ylcarbonylamino)thiophene-2-carboxylate
MFCD03073043

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.7±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.18
ACD/KOC (pH 5.5): 1001.16
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.18
ACD/KOC (pH 7.4): 1001.15
Polar Surface Area: 119 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 273.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  37.09
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5485.7 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]:  2.244E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -13.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.608
      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)    :   0.5340
   Biowin6 (MITI Non-Linear Model):   0.2283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7423
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 15.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7041 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.33
      Log Koc:  1.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.836E-002  L/mol-sec
  Kb Half-Life at pH 8:     117.357  days   
  Kb Half-Life at pH 7:       3.213  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.275 (BCF = 18.82)
       log Kow used: 2.56 (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:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.96e-007       7.19         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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