ChemSpider 2D Image | (1E)-N-(2-Methyl-2-propanyl)-2-[(methylsulfanyl)methyl]-3-buten-1-imine | C10H19NS

(1E)-N-(2-Methyl-2-propanyl)-2-[(methylsulfanyl)methyl]-3-buten-1-imine

  • Molecular FormulaC10H19NS
  • Average mass185.330 Da
  • Monoisotopic mass185.123825 Da
  • ChemSpider ID9964592

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-(2-Methyl-2-propanyl)-2-[(methylsulfanyl)methyl]-3-buten-1-imin [German] [ACD/IUPAC Name]
(1E)-N-(2-Methyl-2-propanyl)-2-[(methylsulfanyl)methyl]-3-buten-1-imine [ACD/IUPAC Name]
(1E)-N-(2-Méthyl-2-propanyl)-2-[(méthylsulfanyl)méthyl]-3-butén-1-imine [French] [ACD/IUPAC Name]
2-Propanamine, 2-methyl-N-[(1E)-2-[(methylthio)methyl]-3-buten-1-ylidene]- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 113.1±27.3 °C
Index of Refraction: 1.465
Molar Refractivity: 59.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 9.07
ACD/KOC (pH 5.5): 76.84
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 118.31
ACD/KOC (pH 7.4): 1002.03
Polar Surface Area: 38 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 27.0±7.0 dyne/cm
Molar Volume: 213.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.145  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  96.65
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.658E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -1.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4754
   Biowin2 (Non-Linear Model)     :   0.2065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.1158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3427
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 5.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  3.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8447 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.927 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3499
      Log Koc:  3.544 

 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 = 1.761 (BCF = 57.69)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.00028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.236  hours
    Half-Life from Model Lake :      160.4  hours   (6.682 days)

 Removal In Wastewater Treatment:
    Total removal:              18.16  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.20  percent
    Total to Air:               10.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.41            4.66         1000       
   Water     13.6            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.486           8.1e+003     0          
     Persistence Time: 819 hr

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