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ChemSpider 2D Image | 2-Isothiocyanato-1,1-dimethoxyethane | C5H9NO2S

2-Isothiocyanato-1,1-dimethoxyethane

  • Molecular FormulaC5H9NO2S
  • Average mass147.195 Da
  • Monoisotopic mass147.035400 Da
  • ChemSpider ID127671

More details:

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

2-Isothiocyanato-1,1-dimethoxyethan [German] [ACD/IUPAC Name]
2-Isothiocyanato-1,1-dimethoxyethane [ACD/IUPAC Name]
2-Isothiocyanato-1,1-diméthoxyéthane [French] [ACD/IUPAC Name]
Ethane, 2-isothiocyanato-1,1-dimethoxy- [ACD/Index Name]
2,2-Dimethoxyethyl isothiocyanate
75052-04-9 [RN]
Ethane,2-isothiocyanato-1,1-dimethoxy-
FS-4447
Isothiocyanatoacetaldehyde dimethyl acetal
ISOTHIOCYANATOACETALDEHYDEDIMETHYLACETAL
More...

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

e2 [DBID]
ZINC02528117 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 189.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 68.5±24.6 °C
Index of Refraction: 1.470
Molar Refractivity: 38.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.35
ACD/KOC (pH 5.5): 172.35
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.35
ACD/KOC (pH 7.4): 172.35
Polar Surface Area: 63 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 29.1±7.0 dyne/cm
Molar Volume: 137.4±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.574  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.009e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.533E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -3.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0172
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2767
   Biowin6 (MITI Non-Linear Model):   0.1723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0226
 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):  69.7 Pa (0.523 mm Hg)
  Log Koa (Koawin est  ): 4.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3E-008 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-006 
       Mackay model           :  3.44E-006 
       Octanol/air (Koa) model:  8.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5415 E-12 cm3/molecule-sec
      Half-Life =     0.927 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      252.2  hours   (10.51 days)
    Half-Life from Model Lake :       2853  hours   (118.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            22.2         1000       
   Water     45.2            360          1000       
   Soil      52.2            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 352 hr

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