ChemSpider 2D Image | 1-Ethoxy-3-isothiocyanatopropane | C6H11NOS

1-Ethoxy-3-isothiocyanatopropane

  • Molecular FormulaC6H11NOS
  • Average mass145.223 Da
  • Monoisotopic mass145.056137 Da
  • ChemSpider ID1513002

More details:

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

1-Ethoxy-3-isothiocyanatopropan [German] [ACD/IUPAC Name]
1-Ethoxy-3-isothiocyanatopropane [ACD/IUPAC Name]
1-Ethoxy-3-isothiocyanato-propane
1-Éthoxy-3-isothiocyanatopropane [French] [ACD/IUPAC Name]
303-898-5 [EINECS]
94231-77-3 [RN]
Propane, 1-ethoxy-3-isothiocyanato- [ACD/Index Name]
[94231-77-3] [RN]
3-ethoxypropanisothiocyanate
3-ethoxypropyl isothiocyanate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02390396 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 82.1±22.6 °C
Index of Refraction: 1.477
Molar Refractivity: 41.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.99
ACD/KOC (pH 5.5): 348.42
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.99
ACD/KOC (pH 7.4): 348.42
Polar Surface Area: 54 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 30.0±7.0 dyne/cm
Molar Volume: 147.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.327  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1535
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3865.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -2.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3311
   Biowin2 (Non-Linear Model)     :   0.0771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8696  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4797
   Biowin6 (MITI Non-Linear Model):   0.4909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6032
 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):  40 Pa (0.3 mm Hg)
  Log Koa (Koawin est  ): 4.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-008 
       Octanol/air (Koa) model:  7.23E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-006 
       Mackay model           :  6E-006 
       Octanol/air (Koa) model:  5.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3509 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.038
      Log Koc:  0.606 

 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 = 0.846 (BCF = 7.013)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.521  hours
    Half-Life from Model Lake :      204.9  hours   (8.538 days)

 Removal In Wastewater Treatment:
    Total removal:               6.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                4.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            14           1000       
   Water     31              360          1000       
   Soil      66.6            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 344 hr

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