ChemSpider 2D Image | 2-carbamimidoylsulfanylisothiourea | C2H6N4S2

2-carbamimidoylsulfanylisothiourea

  • Molecular FormulaC2H6N4S2
  • Average mass150.226 Da
  • Monoisotopic mass150.003387 Da
  • ChemSpider ID25072

More details:






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

1, 1'-Dithioformamidine dihydrochloride
14807-75-1 [RN]
3256-06-2 [RN]
amino(imino)methyldisulfanyl-iminomethanamine
Disulfanyl-1,2-dicarboxamidine
Disulfidodicarbamidine
Dithioformamidine dihydrochloride
formamdinedisulfidedihydrochloride
Formamidindisulfid
Formamidine, 1,1'-dithiodi-, dihydrochloride
More...

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

AIDS032849 [DBID]
AIDS-032849 [DBID]
NSC254530 [DBID]
NSC677543 [DBID]
USAF A-11074 [DBID]
ZINC03861558 [DBID]
ZINC05177742 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 287.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 127.4±22.6 °C
Index of Refraction: 1.819
Molar Refractivity: 35.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.59
Polar Surface Area: 150 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 107.3±7.0 dyne/cm
Molar Volume: 80.5±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000612 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):  9.368e+004
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.214
      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):  0.0816 Pa (0.000612 mm Hg)
  Log Koa (Koawin est  ): 12.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-005 
       Octanol/air (Koa) model:  0.402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.0000 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.843 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201
      Log Koc:  2.303 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.186E+010  hours   (2.578E+009 days)
    Half-Life from Model Lake : 6.749E+011  hours   (2.812E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.72e-007       0.961        1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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