ChemSpider 2D Image | (2Z)-3-Methyl-1,3-thiazolidin-2-imine | C4H8N2S

(2Z)-3-Methyl-1,3-thiazolidin-2-imine

  • Molecular FormulaC4H8N2S
  • Average mass116.185 Da
  • Monoisotopic mass116.040817 Da
  • ChemSpider ID69737
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-Methyl-1,3-thiazolidin-2-imin [German] [ACD/IUPAC Name]
(2Z)-3-Methyl-1,3-thiazolidin-2-imine [ACD/IUPAC Name]
(2Z)-3-Méthyl-1,3-thiazolidin-2-imine [French] [ACD/IUPAC Name]
2-Thiazolidinimine, 3-methyl-, (2Z)- [ACD/Index Name]
2-imino-3-methylthiazolidine
3732-56-7 [RN]
4-27-00-02532 [Beilstein]
6149-13-9 [RN]
Thiazolidine, 2-imino-3-methyl-

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

BRN 0107743 [DBID]
ZINC03865408 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 151.3±23.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 45.3±22.6 °C
Index of Refraction: 1.635
Molar Refractivity: 31.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 89.1±7.0 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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.29  (Modified Grain method)
    Subcooled liquid VP: 0.343 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):  2.159e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8391e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4064
   Biowin6 (MITI Non-Linear Model):   0.4168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  45.7 Pa (0.343 mm Hg)
  Log Koa (Koawin est  ): 7.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-008 
       Octanol/air (Koa) model:  7.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-006 
       Mackay model           :  5.25E-006 
       Octanol/air (Koa) model:  0.000589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5375 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.9
      Log Koc:  2.008 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+005  hours   (5106 days)
    Half-Life from Model Lake : 1.337E+006  hours   (5.57E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0912          3.15         1000       
   Water     37.9            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 522 hr




                    

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