ChemSpider 2D Image | (3Z)-3-Imino-3H-1,2-dithiol-5-amine | C3H4N2S2

(3Z)-3-Imino-3H-1,2-dithiol-5-amine

  • Molecular FormulaC3H4N2S2
  • Average mass132.207 Da
  • Monoisotopic mass131.981583 Da
  • ChemSpider ID34414

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-Imino-3H-1,2-dithiol-5-amin [German] [ACD/IUPAC Name]
(3Z)-3-Imino-3H-1,2-dithiol-5-amine [ACD/IUPAC Name]
(3Z)-3-Imino-3H-1,2-dithiol-5-amine [French] [ACD/IUPAC Name]
3H-1,2-Dithiol-5-amine, 3-imino-, (3Z)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 236.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 96.8±28.2 °C
Index of Refraction: 1.851
Molar Refractivity: 33.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 38.81
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 38.96
Polar Surface Area: 100 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 89.2±7.0 dyne/cm
Molar Volume: 74.4±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00453  (Modified Grain method)
    Subcooled liquid VP: 0.016 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):  1.031e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27043 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.643E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -3.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8384
   Biowin2 (Non-Linear Model)     :   0.9039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9315  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3583
   Biowin6 (MITI Non-Linear Model):   0.1756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9399
 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):  2.13 Pa (0.016 mm Hg)
  Log Koa (Koawin est  ): 4.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-006 
       Octanol/air (Koa) model:  1.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  1.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.1400 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.831 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.16E-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 = 0.149 (BCF = 1.409)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      127.2  hours   (5.302 days)
    Half-Life from Model Lake :       1484  hours   (61.85 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           0.856        1000       
   Water     43.6            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 345 hr

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