ChemSpider 2D Image | Dimethyl 5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate | C14H17NO5S

Dimethyl 5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC14H17NO5S
  • Average mass311.353 Da
  • Monoisotopic mass311.082733 Da
  • ChemSpider ID735136

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[(cyclobutylcarbonyl)amino]-3-methyl-, dimethyl ester [ACD/Index Name]
5-[(Cyclobutylcarbonyl)amino]-3-méthyl-2,4-thiophènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Dimethyl-5-[(cyclobutylcarbonyl)amino]-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
5-(Cyclobutanecarbonyl-amino)-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester
dimethyl 5-[(cyclobutylcarbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
methyl 5-(cyclobutylcarbonylamino)-4-(methoxycarbonyl)-3-methylthiophene-2-carboxylate
MFCD03072827

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.9±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.57
ACD/KOC (pH 5.5): 1062.07
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.57
ACD/KOC (pH 7.4): 1062.07
Polar Surface Area: 110 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 231.1±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  89.46
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.976E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2125
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7139
   Biowin6 (MITI Non-Linear Model):   0.5601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2396
 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):  9.72E-005 Pa (7.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3785 E-12 cm3/molecule-sec
      Half-Life =     1.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.59
      Log Koc:  1.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.167 (BCF = 14.7)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.539E+009  hours   (2.724E+008 days)
    Half-Life from Model Lake : 7.133E+010  hours   (2.972E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       3.28e-006       27.4         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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