ChemSpider 2D Image | 5-[Bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyano-2-thiophenecarboxylic acid | C12H10N2O8S

5-[Bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyano-2-thiophenecarboxylic acid

  • Molecular FormulaC12H10N2O8S
  • Average mass342.281 Da
  • Monoisotopic mass342.015778 Da
  • ChemSpider ID2314551

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

3-Thiopheneacetic acid, 5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano- [ACD/Index Name]
5-[Bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyan-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-[Bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyano-2-thiophenecarboxylic acid [ACD/IUPAC Name]
5-[Bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid
Acide 5-[bis(carboxyméthyl)amino]-3-(carboxyméthyl)-4-cyano-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
135459-87-9 [RN]
2,2'-((5-Carboxy-4-(carboxymethyl)-3-cyanothiophen-2-yl)azanediyl)diacetic acid
3-Thiopheneacetic acid,5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano-
5-(Bis(carboxymethyl)amino)-2-carboxy-4-cyano-3-thiopheneacetic acid
5-[bis-(Carboxymethyl)amino]-2-carboxy-4-cyano-3-thiopheneacetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 778.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 424.8±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 72.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -5.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 204 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 124.2±5.0 dyne/cm
Molar Volume: 188.2±5.0 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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  3.493e+004
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.780E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -22.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1359
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2124  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6443
   Biowin6 (MITI Non-Linear Model):   0.2013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5173
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (Koawin est  ): 21.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  7.83E+008 
   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 =  51.3953 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.497 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    :  625.5
      Log Koc:  2.796 

 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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.605E+020  hours   (2.752E+019 days)
    Half-Life from Model Lake : 7.205E+021  hours   (3.002E+020 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       2.1e-012        4.99         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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