ChemSpider 2D Image | MFCD00059911 | C2H2N2S3

MFCD00059911

  • Molecular FormulaC2H2N2S3
  • Average mass150.246 Da
  • Monoisotopic mass149.938004 Da
  • ChemSpider ID2017022

More details:






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

229-933-3 [EINECS]
3-amino-1,2,4-dithiazole-5-thione
3-Amino-1,2,4-dthiazole-5-thione
3H-1,2,4-Dithiazole-3-thione, 5-amino- [ACD/Index Name]
3H-1,2,4-Dithiazole-5-thiol, 3-imino-
3-imino-3H-1,2,4-dithiazole-5-thiol
5-Amino-3H-1,2,4-dithiazol-3-thion [German] [ACD/IUPAC Name]
5-Amino-3H-1,2,4-dithiazole-3-thione [ACD/IUPAC Name]
5-Amino-3H-1,2,4-dithiazole-3-thione [French] [ACD/IUPAC Name]
5-imino-1,2,4-dithiazolidine-3-thione|5-IMINO-(1,2,4)DITHIAZOLIDINE-3-THIONE
More...

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

AI3-61346 [DBID]
AIDS125210 [DBID]
AIDS-125210 [DBID]
BRN 0112403 [DBID]
Maybridge1_000011 [DBID]
MixCom1_000011 [DBID]
NCIOpen2_000363 [DBID]
NSC 65248 [DBID]
NSC65248 [DBID]
ZINC03882225 [DBID]
More...

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

Density: 2.0±0.1 g/cm3
Boiling Point: 282.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.4±22.6 °C
Index of Refraction: 1.986
Molar Refractivity: 37.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.24
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.24
Polar Surface Area: 121 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 91.1±7.0 dyne/cm
Molar Volume: 74.9±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000727 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):  9886
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6474e+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 :   8.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -4.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8672  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2652
   Biowin6 (MITI Non-Linear Model):   0.1405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.0969 Pa (0.000727 mm Hg)
  Log Koa (Koawin est  ): 5.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  8.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00247 
       Octanol/air (Koa) model:  6.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.0000 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.04
      Log Koc:  1.147 

 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 = 0.097 (BCF = 1.251)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      878.5  hours   (36.61 days)
    Half-Life from Model Lake :       9687  hours   (403.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.15            1.04         1000       
   Water     43.9            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 353 hr




                    

Click to predict properties on the Chemicalize site






Advertisement