ChemSpider 2D Image | 5-({[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)isophthalic acid | C12H10N4O5S2

5-({[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)isophthalic acid

  • Molecular FormulaC12H10N4O5S2
  • Average mass354.362 Da
  • Monoisotopic mass354.009247 Da
  • ChemSpider ID12533623

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl]amino]- [ACD/Index Name]
5-({[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)isophthalic acid [ACD/IUPAC Name]
5-({[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)isophthalsäure [German] [ACD/IUPAC Name]
Acide 5-({2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acétyl}amino)isophtalique [French] [ACD/IUPAC Name]
1,3-benzenedicarboxylic acid, 5-[[[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl]amino]-
5-({[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzene-1,3-dicarboxylic acid
5-({[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)isophthalic acid
5-(2-((5-imino-4,5-dihydro-1,3,4-thiadiazol-2-yl)thio)acetamido)isophthalic acid
5-[[2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)SULFANYL]ACETYL]AMINO]BENZENE-1,3-DICARBOXYLIC ACID
5-[2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-acetylamino]-isophthalic acid
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.754
    Molar Refractivity: 82.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): -1.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 209 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 120.9±5.0 dyne/cm
    Molar Volume: 201.5±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-016  (Modified Grain method)
    Subcooled liquid VP: 8.39E-013 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):  154.8
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -25.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9090
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4549
   Biowin6 (MITI Non-Linear Model):   0.0859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2612
 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):  1.12E-010 Pa (8.39E-013 mm Hg)
  Log Koa (Koawin est  ): 25.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  2.25E+013 
   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 =   8.1280 E-12 cm3/molecule-sec
      Half-Life =     1.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.791 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    :  121.9
      Log Koc:  2.086 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+024  hours   (8.426E+022 days)
    Half-Life from Model Lake : 2.206E+025  hours   (9.192E+023 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       1.73e-014       31.6         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


    Advertisement