ChemSpider 2D Image | 2-thiazolamine, 4,5-dihydro-4-imino- | C3H5N3S

2-thiazolamine, 4,5-dihydro-4-imino-

  • Molecular FormulaC3H5N3S
  • Average mass115.157 Da
  • Monoisotopic mass115.020416 Da
  • ChemSpider ID134692

More details:

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

(2Z)-2-Imino-2,5-dihydro-1,3-thiazol-4-amin [German] [ACD/IUPAC Name]
(2Z)-2-Imino-2,5-dihydro-1,3-thiazol-4-amine [ACD/IUPAC Name]
(2Z)-2-Imino-2,5-dihydro-1,3-thiazol-4-amine [French] [ACD/IUPAC Name]
26246-29-7 [RN]
2-thiazolamine, 4,5-dihydro-4-imino-
4-imino-4,5-dihydro-1,3-thiazol-2-amine
4-Thiazolamine, 2,5-dihydro-2-imino-, (2Z)- [ACD/Index Name]
2-Amino-4-imino-2-thiazoline
2-amino-4-iminothiazole
2-Amino-4-iminothiazoline
More...

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

BRN 1099452 [DBID]
NSC111157 [DBID]
ZINC04261811 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 211.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 81.4±22.6 °C
Index of Refraction: 1.836
Molar Refractivity: 28.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.15
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.47
Polar Surface Area: 88 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 89.9±7.0 dyne/cm
Molar Volume: 64.6±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0156  (Modified Grain method)
    Subcooled liquid VP: 0.0436 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):  1.093e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72860 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -8.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.7979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3893
   Biowin6 (MITI Non-Linear Model):   0.3630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7161
 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):  5.81 Pa (0.0436 mm Hg)
  Log Koa (Koawin est  ): 9.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E-007 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-005 
       Mackay model           :  4.13E-005 
       Octanol/air (Koa) model:  0.0879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4349 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.247 

 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 = 0.184 (BCF = 1.527)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.924E+006  hours   (3.718E+005 days)
    Half-Life from Model Lake : 9.736E+007  hours   (4.056E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00155         9.03         1000       
   Water     33.2            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 619 hr

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