ChemSpider 2D Image | 5-Hexenyl isothiocyanate | C7H11NS

5-Hexenyl isothiocyanate

  • Molecular FormulaC7H11NS
  • Average mass141.234 Da
  • Monoisotopic mass141.061218 Da
  • ChemSpider ID160714

More details:

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

1-Hexene, 6-isothiocyanato- [ACD/Index Name]
49776-81-0 [RN]
5-Hexenyl isothiocyanate
6-Isothiocyanato-1-hexen [German] [ACD/IUPAC Name]
6-Isothiocyanato-1-hexene [ACD/IUPAC Name]
6-Isothiocyanato-1-hexène [French] [ACD/IUPAC Name]
6-Isothiocyanatohex-1-ene [ACD/IUPAC Name]
7125612 [Beilstein]
SCN5U1 [WLN]
5448-39-5 [RN]
More...

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

G1Q3G6DQPO [DBID]
UNII:G1Q3G6DQPO [DBID]
UNII-G1Q3G6DQPO [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: 213.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 78.9±29.3 °C
Index of Refraction: 1.483
Molar Refractivity: 45.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.98
ACD/KOC (pH 5.5): 1327.82
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.98
ACD/KOC (pH 7.4): 1327.82
Polar Surface Area: 44 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 29.1±7.0 dyne/cm
Molar Volume: 157.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.366  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.16
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -0.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6803
   Biowin2 (Non-Linear Model)     :   0.7317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5082
   Biowin6 (MITI Non-Linear Model):   0.5627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7195
 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):  44.7 Pa (0.335 mm Hg)
  Log Koa (Koawin est  ): 4.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-008 
       Octanol/air (Koa) model:  2.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-006 
       Mackay model           :  5.37E-006 
       Octanol/air (Koa) model:  2.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4237 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.085 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): 3.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.21
      Log Koc:  1.870 

 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 = 2.087 (BCF = 122.1)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00955 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.286  hours
    Half-Life from Model Lake :      113.7  hours   (4.736 days)

 Removal In Wastewater Treatment:
    Total removal:              80.66  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    10.32  percent
    Total to Air:               70.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.11            6.02         1000       
   Water     25.4            360          1000       
   Soil      71.1            720          1000       
   Sediment  1.44            3.24e+003    0          
     Persistence Time: 246 hr

Click to predict properties on the Chemicalize site


Advertisement