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Search term: MF = 'C_{15}H_{12}O_{5}S'
ChemSpider 2D Image | 2-(Benzylsulfinyl)isophthalic acid | C15H12O5S

2-(Benzylsulfinyl)isophthalic acid

  • Molecular FormulaC15H12O5S
  • Average mass304.318 Da
  • Monoisotopic mass304.040558 Da
  • ChemSpider ID293434

More details:

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

1,3-Benzenedicarboxylic acid, 2-[(phenylmethyl)sulfinyl]- [ACD/Index Name]
2-(Benzylsulfinyl)isophthalic acid [ACD/IUPAC Name]
2-(Benzylsulfinyl)isophthalsäure [German] [ACD/IUPAC Name]
Acide 2-(benzylsulfinyl)isophtalique [French] [ACD/IUPAC Name]
67242-00-6 [RN]

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

NCGC00014747 [DBID]
NCI60_002790 [DBID]
NCIStruc1_001729 [DBID]
NCIStruc2_001471 [DBID]
NSC321598 [DBID]
NSC-321598 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 91.0±5.0 dyne/cm
Molar Volume: 198.0±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-009 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):  1061
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  276.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -16.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0845
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5708
   Biowin6 (MITI Non-Linear Model):   0.3698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8146
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 18.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  3.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2274 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1954
      Log Koc:  3.291 

 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: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.152E+015  hours   (1.313E+014 days)
    Half-Life from Model Lake : 3.439E+016  hours   (1.433E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.58e-010       3.51         1000       
   Water     37.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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