ChemSpider 2D Image | Goitrin | C5H7NOS

Goitrin

  • Molecular FormulaC5H7NOS
  • Average mass129.180 Da
  • Monoisotopic mass129.024841 Da
  • ChemSpider ID2299106

More details:

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

(±)-goitrin
1072-93-1 [RN]
13190-34-6 [RN]
236-145-3 [EINECS]
2-Oxazolidinethione, 5-ethenyl- [ACD/Index Name]
2-Oxazolidinethione, 5-vinyl-, DL-
5-ethenyl-1,3-oxazolidine-2-thione
5-Ethenyl-2-oxazolidinethione
5-Vinyl-1,3-oxazolidin-2-thion [German] [ACD/IUPAC Name]
5-Vinyl-1,3-oxazolidine-2-thione [ACD/IUPAC Name]
More...

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

O8KVD7J2P5 [DBID]
UNII:O8KVD7J2P5 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 150.6±43.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 44.9±28.2 °C
Index of Refraction: 1.570
Molar Refractivity: 35.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.39
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.39
Polar Surface Area: 53 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 107.9±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00604  (Modified Grain method)
    MP  (exp database):  50 deg C
    Subcooled liquid VP: 0.0102 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):  8971
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  803.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -4.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7656
   Biowin2 (Non-Linear Model)     :   0.8988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8550  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3351
   Biowin6 (MITI Non-Linear Model):   0.3562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5350
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 5.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  6.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  5.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4535 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.476
      Log Koc:  0.169 

 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 = 0.214 (BCF = 1.638)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      463.3  hours   (19.3 days)
    Half-Life from Model Lake :       5149  hours   (214.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           2.2          1000       
   Water     42.4            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 359 hr

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