ChemSpider 2D Image | 4-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-N,N'-bis(2-sulfanylethyl)isophthalamide | C25H22N2O5S2

4-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-N,N'-bis(2-sulfanylethyl)isophthalamide

  • Molecular FormulaC25H22N2O5S2
  • Average mass494.583 Da
  • Monoisotopic mass494.097015 Da
  • ChemSpider ID113550

More details:

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

1,3-Benzenedicarboxamide, 4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-N,N'-bis(2-mercaptoethyl)-
1,3-Benzenedicarboxamide, 4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-N1,N3-bis(2-mercaptoethyl)- [ACD/Index Name]
4-(6-Hydroxy-3-oxo-3H-xanthén-9-yl)-N,N'-bis(2-sulfanyléthyl)isophtalamide [French] [ACD/IUPAC Name]
4-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-N,N'-bis(2-sulfanylethyl)isophthalamid [German] [ACD/IUPAC Name]
4-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-N,N'-bis(2-sulfanylethyl)isophthalamide [ACD/IUPAC Name]
102072-98-0 [RN]
4-(3-HYDROXY-6-OXOXANTHEN-9-YL)-N1,N3-BIS(2-SULFANYLETHYL)BENZENE-1,3-DICARBOXAMIDE
4-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-N1,N3-BIS(2-SULFANYLETHYL)BENZENE-1,3-DICARBOXAMIDE
Crabescein

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

Density: 1.5±0.1 g/cm3
Boiling Point: 817.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 448.4±34.3 °C
Index of Refraction: 1.714
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.87
ACD/KOC (pH 5.5): 999.03
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.23
ACD/KOC (pH 7.4): 965.65
Polar Surface Area: 182 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 339.4±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-021  (Modified Grain method)
    Subcooled liquid VP: 1.66E-017 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):  30.11
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3395 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Thiols(mercaptans)
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.262E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -22.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1869
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9736  (months      )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1367
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1220
 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):  2.21E-015 Pa (1.66E-017 mm Hg)
  Log Koa (Koawin est  ): 24.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+009 
       Octanol/air (Koa) model:  1.58E+012 
   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 = 385.1393 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.996 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.375000 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.829 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.972E+004
      Log Koc:  4.599 

 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 = 1.095 (BCF = 12.45)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+021  hours   (6.69E+019 days)
    Half-Life from Model Lake : 1.751E+022  hours   (7.298E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       8.43e-007       0.044        1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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