ChemSpider 2D Image | MFCD00239507 | C5H7NS

MFCD00239507

  • Molecular FormulaC5H7NS
  • Average mass113.181 Da
  • Monoisotopic mass113.029922 Da
  • ChemSpider ID262509

More details:

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

1-Propene, 3-isothiocyanato-2-methyl- [ACD/Index Name]
3-Isothiocyanato-2-methyl-1-propen [German] [ACD/IUPAC Name]
3-Isothiocyanato-2-methyl-1-propene [ACD/IUPAC Name]
3-Isothiocyanato-2-méthyl-1-propène [French] [ACD/IUPAC Name]
3-Isothiocyanato-2-methylprop-1-ene
41834-90-6 [RN]
Methallyl isothiocyanate
MFCD00239507
METHALLYL ISOTHIOCYANATE TECH
METHALLYL ISOTHIOCYANATE TECH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

571105_ALDRICH [DBID]
NSC168444 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 172.4±9.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 50.5±26.5 °C
Index of Refraction: 1.485
Molar Refractivity: 35.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.75
ACD/KOC (pH 5.5): 468.11
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.75
ACD/KOC (pH 7.4): 468.11
Polar Surface Area: 44 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 26.2±7.0 dyne/cm
Molar Volume: 124.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  532.1
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  937.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -0.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4376
   Biowin6 (MITI Non-Linear Model):   0.4413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 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):  444 Pa (3.33 mm Hg)
  Log Koa (Koawin est  ): 3.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-009 
       Octanol/air (Koa) model:  4.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.44E-007 
       Mackay model           :  5.41E-007 
       Octanol/air (Koa) model:  3.67E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4700 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.446 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.92E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.28
      Log Koc:  1.262 

 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 = 1.374 (BCF = 23.64)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.0064 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.183  hours
    Half-Life from Model Lake :      102.1  hours   (4.255 days)

 Removal In Wastewater Treatment:
    Total removal:              72.03  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:               69.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.42            4.03         1000       
   Water     51.3            360          1000       
   Soil      44.8            720          1000       
   Sediment  0.491           3.24e+003    0          
     Persistence Time: 123 hr

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