ChemSpider 2D Image | Isopropyl 2-[(cyanoacetyl)amino]-3-thiophenecarboxylate | C11H12N2O3S

Isopropyl 2-[(cyanoacetyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC11H12N2O3S
  • Average mass252.290 Da
  • Monoisotopic mass252.056870 Da
  • ChemSpider ID2526904

More details:






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

2-[(2-Cyanoacétyl)amino]-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-cyanoacetyl)amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-[(cyanoacetyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl-2-[(cyanacetyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 2-[(cyanoacetyl)amino]thiophene-3-carboxylate
2-(2-Cyano-acetylamino)-thiophene-3-carboxylic acid isopropyl ester
590351-55-6 [RN]
isopropyl 2-(2-cyanoacetamido)thiophene-3-carboxylate
Isopropyl 2-[(cyanoacetyl)amino]thiophene-3-carboxylate
methylethyl 2-(2-cyanoacetylamino)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03945520 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 477.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.3±27.3 °C
Index of Refraction: 1.582
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 19.98
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 193.2±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  288.8
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28596 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-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.966E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3188
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5196
   Biowin6 (MITI Non-Linear Model):   0.3583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0498
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 14.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  31.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1162 E-12 cm3/molecule-sec
      Half-Life =     1.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.04
      Log Koc:  1.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.775 (BCF = 5.954)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.886E+010  hours   (2.452E+009 days)
    Half-Life from Model Lake : 6.421E+011  hours   (2.675E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.07e-007       31.6         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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