ChemSpider 2D Image | Dimethyl 2-isothiocyanatohexanedioate | C9H13NO4S

Dimethyl 2-isothiocyanatohexanedioate

  • Molecular FormulaC9H13NO4S
  • Average mass231.269 Da
  • Monoisotopic mass231.056534 Da
  • ChemSpider ID17460150

More details:

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

2-Isothiocyanatohexanedioate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-isothiocyanatohexanedioate [ACD/IUPAC Name]
Dimethyl-2-isothiocyanatohexandioat [German] [ACD/IUPAC Name]
Hexanedioic acid, 2-isothiocyanato-, dimethyl ester [ACD/Index Name]
1,6-dimethyl 2-isothiocyanatohexanedioate
2-Isothiocyanato-hexanedioic acid dimethyl ester
957043-76-4 [RN]
AGN-PC-00YHUY
AKOS015955836
BB_NC-1627
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 305.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 138.8±25.1 °C
    Index of Refraction: 1.507
    Molar Refractivity: 58.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.82
    ACD/KOC (pH 5.5): 376.29
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.82
    ACD/KOC (pH 7.4): 376.29
    Polar Surface Area: 97 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 36.9±7.0 dyne/cm
    Molar Volume: 196.7±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00538  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  902.8
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2256.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -4.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9858
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8100
   Biowin6 (MITI Non-Linear Model):   0.8775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9328
 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):  0.717 Pa (0.00538 mm Hg)
  Log Koa (Koawin est  ): 6.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-006 
       Octanol/air (Koa) model:  4.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000151 
       Mackay model           :  0.000334 
       Octanol/air (Koa) model:  3.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3572 E-12 cm3/molecule-sec
      Half-Life =     2.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.808E-002  L/mol-sec
  Kb Half-Life at pH 8:     117.833  days   
  Kb Half-Life at pH 7:       3.226  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.671 (BCF = 4.691)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1085  hours   (45.2 days)
    Half-Life from Model Lake : 1.196E+004  hours   (498.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.08            58.9         1000       
   Water     32.4            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 447 hr

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