ChemSpider 2D Image | MFCD00191527 | C6H9NS

MFCD00191527

  • Molecular FormulaC6H9NS
  • Average mass127.207 Da
  • Monoisotopic mass127.045570 Da
  • ChemSpider ID78870

More details:






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

18060-79-2 [RN]
1-Pentene, 5-isothiocyanato- [ACD/Index Name]
4-PENTENYL ISOTHIOCYANATE
5-Isothiocyanato-1-penten [German] [ACD/IUPAC Name]
5-Isothiocyanato-1-pentene [ACD/IUPAC Name]
5-Isothiocyanato-1-pentène [French] [ACD/IUPAC Name]
5-Isothiocyanatopent-1-ene
MFCD00191527
[18060-79-2]
4-Penten-1-yl Isothiocyanate
More...

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

HL8X1CRR9B [DBID]
UNII:HL8X1CRR9B [DBID]
UNII-HL8X1CRR9B [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 182.8±19.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 57.8±29.3 °C
Index of Refraction: 1.484
Molar Refractivity: 40.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.96
ACD/KOC (pH 5.5): 850.66
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.96
ACD/KOC (pH 7.4): 850.66
Polar Surface Area: 44 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 28.7±7.0 dyne/cm
Molar Volume: 141.3±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.998  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  201
       log Kow used: 3.13 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  160 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.15 mg/L
    Wat Sol (Exper. database match) =  160.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.311E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -0.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6870
   Biowin2 (Non-Linear Model)     :   0.7689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5005
   Biowin6 (MITI Non-Linear Model):   0.5566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6935
 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):  121 Pa (0.907 mm Hg)
  Log Koa (Koawin est  ): 3.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-008 
       Octanol/air (Koa) model:  1.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.96E-007 
       Mackay model           :  1.98E-006 
       Octanol/air (Koa) model:  9.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0107 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.277 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): 1.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.23
      Log Koc:  1.605 

 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 = 1.708 (BCF = 51.11)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00719 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.243  hours
    Half-Life from Model Lake :      108.1  hours   (4.505 days)

 Removal In Wastewater Treatment:
    Total removal:              74.71  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.22  percent
    Total to Air:               70.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.34            6.23         1000       
   Water     35.6            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.76            3.24e+003    0          
     Persistence Time: 176 hr




                    

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