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Search term: MF = 'C_{9}H_{9}NS'

ChemSpider 2D Image | 1-(Isothiocyanatomethyl)-4-methylbenzene | C9H9NS

1-(Isothiocyanatomethyl)-4-methylbenzene

  • Molecular FormulaC9H9NS
  • Average mass163.240 Da
  • Monoisotopic mass163.045563 Da
  • ChemSpider ID18293

More details:






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

1-(Isothiocyanatomethyl)-4-methylbenzene [ACD/IUPAC Name]
1-(Isothiocyanatométhyl)-4-méthylbenzène [French] [ACD/IUPAC Name]
1-(Isothiocyanatomethyl)-4-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 1- (isothiocyanatomethyl)-4-methyl-
Benzene, 1-(isothiocyanatomethyl)-4-methyl- [ACD/Index Name]
[3694-46-0]
1-(Isoquinolin-8-yl)propan-1-one
1-Isothiocyanatomethyl-4-methyl-benzene
3694-46-0 [RN]
4-12-00-02578 [Beilstein]
More...

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

BRN 2082478 [DBID]
MFCD00041118 [DBID]
NSC 221231 [DBID]
NSC221231 [DBID]
ZINC01755938 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-34 Alfa Aesar L11135
      26-36/37/39-45 Alfa Aesar L11135
      8 Alfa Aesar L11135
      Danger Alfa Aesar L11135
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L11135
      H314-H302-H312-H332 Alfa Aesar L11135
      HARMFUL / IRRITANT Alfa Aesar L11135
      IRRITANT-HARMFUL Matrix Scientific 056597
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L11135

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

Density: 1.0±0.1 g/cm3
Boiling Point: 263.5±9.0 °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: 114.2±26.5 °C
Index of Refraction: 1.554
Molar Refractivity: 51.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.10
ACD/KOC (pH 5.5): 2098.93
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.10
ACD/KOC (pH 7.4): 2098.93
Polar Surface Area: 44 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 33.5±7.0 dyne/cm
Molar Volume: 161.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00985  (Modified Grain method)
    Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.88
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.475E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.7804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2451
   Biowin6 (MITI Non-Linear Model):   0.1789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 5.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  7.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  6.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2715 E-12 cm3/molecule-sec
      Half-Life =     1.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226.5
      Log Koc:  2.355 

 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 = 2.037 (BCF = 109)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000277 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.004  hours
    Half-Life from Model Lake :      150.8  hours   (6.284 days)

 Removal In Wastewater Treatment:
    Total removal:              23.43  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.30  percent
    Total to Air:                9.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.49            35.3         1000       
   Water     18.5            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.907           3.24e+003    0          
     Persistence Time: 431 hr




                    

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