ChemSpider 2D Image | (2S)-3-(4-Iodophenyl)-2-sulfanylpropanoic acid | C9H9IO2S

(2S)-3-(4-Iodophenyl)-2-sulfanylpropanoic acid

  • Molecular FormulaC9H9IO2S
  • Average mass308.136 Da
  • Monoisotopic mass307.936798 Da
  • ChemSpider ID392278

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-(4-Iodophenyl)-2-sulfanylpropanoic acid [ACD/IUPAC Name]
(2S)-3-(4-Iodphenyl)-2-sulfanylpropansäure [German] [ACD/IUPAC Name]
Acide (2S)-3-(4-iodophényl)-2-sulfanylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-iodo-α-mercapto-, (αS)- [ACD/Index Name]
3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID
IH4
ISA

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

Density: 1.8±0.1 g/cm3
Boiling Point: 368.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 176.8±26.5 °C
Index of Refraction: 1.661
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.01
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 169.9±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-006  (Modified Grain method)
    Subcooled liquid VP: 3.47E-005 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):  39.68
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.321E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0304
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4809
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3535
 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):  0.00463 Pa (3.47E-005 mm Hg)
  Log Koa (Koawin est  ): 11.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000648 
       Octanol/air (Koa) model:  0.026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7285 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.3
      Log Koc:  2.112 

 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: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.128E+006  hours   (8.866E+004 days)
    Half-Life from Model Lake : 2.321E+007  hours   (9.672E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0085          5.16         1000       
   Water     16.5            360          1000       
   Soil      83              720          1000       
   Sediment  0.51            3.24e+003    0          
     Persistence Time: 772 hr

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