ChemSpider 2D Image | (E)-Amsonic acid | C14H14N2O6S2

(E)-Amsonic acid

  • Molecular FormulaC14H14N2O6S2
  • Average mass370.401 Da
  • Monoisotopic mass370.029327 Da
  • ChemSpider ID4447454
  • Double-bond stereo - Double-bond stereo


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

(E)-Amsonic acid
Flavonic acid
(E)-4,4'-diamino-2,2'-stilbenedisulfonic acid
2,2'-(E)-ethene-1,2-diylbis(5-aminobenzenesulfonic acid)
2,2'-[(E)-1,2-Ethendiyl]bis(5-aminobenzolsulfonsäure) [German] [ACD/IUPAC Name]
2,2'-[(E)-1,2-Ethenediyl]bis(5-aminobenzenesulfonic acid) [ACD/IUPAC Name]
28096-93-7 [RN]
4,4′-Diamino-2,2′-stilbenedisulfonic acid [Wiki]
4,4′-diaminostilbene-2,2′-disulfonic acid
4,4'-DIAMINO-2,2'-STILBENEDISULFONIC ACID, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

462268_ALDRICH [DBID]
AIDS158065 [DBID]
AIDS-158065 [DBID]
BRN 0629516 [DBID]
CBDivE_007970 [DBID]
CCRIS 4693 [DBID]
CCRIS 4778 [DBID]
CCRIS 5836 [DBID]
HSDB 4239 [DBID]
NCI-C60162 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.726
Molar Refractivity: 88.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -6.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 92.5±3.0 dyne/cm
Molar Volume: 222.8±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) =  -1.42
    Log Kow (Exper. database match) =  -1.70
       Exper. Ref:  IUCLID 201-325-2

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-018  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 7.46E-016 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):  1318
       log Kow used: -1.70 (expkow database)
       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:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (exp database)
  Log Kaw used:  -21.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3438
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5992
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1928
 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):  9.95E-014 Pa (7.46E-016 mm Hg)
  Log Koa (Koawin est  ): 20.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+007 
       Octanol/air (Koa) model:  3.56E+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 =  99.9543 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.5543 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.284 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.193 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4845
      Log Koc:  3.685 

 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: -1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  3.37E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.344E+020  hours   (1.393E+019 days)
    Half-Life from Model Lake : 3.648E+021  hours   (1.52E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.15e-007       1.18         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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