ChemSpider 2D Image | Diisothiocyanatomethane | C3H2N2S2

Diisothiocyanatomethane

  • Molecular FormulaC3H2N2S2
  • Average mass130.191 Da
  • Monoisotopic mass129.965942 Da
  • ChemSpider ID208885

More details:

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

Diisothiocyanatomethan [German] [ACD/IUPAC Name]
Diisothiocyanatomethane [ACD/IUPAC Name]
Diisothiocyanatométhane [French] [ACD/IUPAC Name]
Methane, diisothiocyanato- [ACD/Index Name]
13061-19-3 [RN]

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

NSC43898 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 238.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 96.5±30.4 °C
Index of Refraction: 1.610
Molar Refractivity: 37.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.84
ACD/KOC (pH 5.5): 666.53
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.84
ACD/KOC (pH 7.4): 666.53
Polar Surface Area: 89 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 107.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.143  (Modified Grain method)
    Subcooled liquid VP: 0.148 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):  2842
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3699.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.619E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  0.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3743
   Biowin6 (MITI Non-Linear Model):   0.3094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  19.7 Pa (0.148 mm Hg)
  Log Koa (Koawin est  ): 1.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-007 
       Octanol/air (Koa) model:  8.51E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-006 
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  6.81E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9340 E-12 cm3/molecule-sec
      Half-Life =    11.452 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.732
      Log Koc:  0.239 

 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 = 0.661 (BCF = 4.58)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.0415 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.18  hours
    Half-Life from Model Lake :      108.5  hours   (4.523 days)

 Removal In Wastewater Treatment:
    Total removal:              94.16  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.48  percent
    Total to Air:               93.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.4            275          1000       
   Water     47.6            360          1000       
   Soil      1.84            720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 130 hr

Click to predict properties on the Chemicalize site


Advertisement