ChemSpider 2D Image | Propanebis(thioamide) | C3H6N2S2

Propanebis(thioamide)

  • Molecular FormulaC3H6N2S2
  • Average mass134.223 Da
  • Monoisotopic mass133.997238 Da
  • ChemSpider ID2052014

More details:

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

Propanbis(thioamid) [German] [ACD/IUPAC Name]
Propanebis(thioamide) [ACD/Index Name] [ACD/IUPAC Name]
Propanebis(thioamide) [French] [ACD/IUPAC Name]
[6944-34-9] [RN]
1,3-diaminopropane-1,3-dithione
6944-34-9 [RN]
dithiomalonamide
malonic acid dithioamide
MFCD00955547
propanedithioamide
More...

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

NSC55978 [DBID]
ZINC01686696 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 296.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.4±30.1 °C
Index of Refraction: 1.718
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.82
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.82
Polar Surface Area: 116 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 101.4±3.0 dyne/cm
Molar Volume: 95.4±3.0 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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00509  (Modified Grain method)
    Subcooled liquid VP: 0.0145 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):  5.791e+005
       log Kow used: -2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4587e+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 :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1039
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7942  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0650  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6155
   Biowin6 (MITI Non-Linear Model):   0.7010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2737
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.93 Pa (0.0145 mm Hg)
  Log Koa (Koawin est  ): 5.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-006 
       Octanol/air (Koa) model:  3.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-005 
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  2.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4130 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.217
      Log Koc:  0.085 

 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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+006  hours   (5.011E+004 days)
    Half-Life from Model Lake : 1.312E+007  hours   (5.466E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0131          5.91         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 572 hr

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