ChemSpider 2D Image | 2-({[(2-Ammonioethyl)amino](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate | C14H19N3O5S

2-({[(2-Ammonioethyl)amino](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate

  • Molecular FormulaC14H19N3O5S
  • Average mass341.383 Da
  • Monoisotopic mass341.104553 Da
  • ChemSpider ID6373782

More details:

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

2-({[(2-Ammonioethyl)amino](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylat [German] [ACD/IUPAC Name]
2-({[(2-Ammonioethyl)amino](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate [ACD/IUPAC Name]
2-({2-[(2-Ammonioéthyl)amino]-2-oxoacétyl}amino)-5,5-diméthyl-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxylate [French] [ACD/IUPAC Name]
5H-thieno[2,3-c]pyran-3-carboxylic acid, 2-[[2-[(2-aminoethyl)amino]-1,2-dioxoethyl]amino]-4,7-dihydro-5,5-dimethyl-
Ethanaminium, 2-[[2-[(3-carboxy-4,7-dihydro-5,5-dimethyl-5H-thieno[2,3-c]pyran-2-yl)amino]-1,2-dioxoethyl]amino]-, inner salt [ACD/Index Name]
2-({[(2-aminoethyl)amino](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid
2-[(2-Amino-ethylaminooxalyl)-amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid
2-[[2-(2-aminoethylamino)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
904010-61-3 [RN]

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

ZINC06758334 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): -1.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 163 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-014  (Modified Grain method)
    Subcooled liquid VP: 3.18E-011 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):  286.8
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -19.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8594
   Biowin2 (Non-Linear Model)     :   0.9242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1530  (months      )
   Biowin4 (Primary Survey Model) :   3.5854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4174
   Biowin6 (MITI Non-Linear Model):   0.0789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6846
 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):  4.24E-009 Pa (3.18E-011 mm Hg)
  Log Koa (Koawin est  ): 19.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  708 
       Octanol/air (Koa) model:  2.32E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.3326 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.391E+018  hours   (1.413E+017 days)
    Half-Life from Model Lake : 3.699E+019  hours   (1.541E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.89e-010       1.02         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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