Found 3450 results

Search term: MF = 'C_{13}H_{10}N_{2}O_{2}S'
ChemSpider 2D Image | [4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetonitrile | C13H10N2O2S

[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetonitrile

  • Molecular FormulaC13H10N2O2S
  • Average mass258.296 Da
  • Monoisotopic mass258.046295 Da
  • ChemSpider ID2028740

More details:

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

[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetonitril [German] [ACD/IUPAC Name]
[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetonitrile [ACD/IUPAC Name]
[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acétonitrile [French] [ACD/IUPAC Name]
2-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-1,3-THIAZOL-2-YL]ACETONITRILE
2-Thiazoleacetonitrile, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
499771-17-4 [RN]
[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-thiazol-2-yl]-acetonitrile
2-(4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)thiazol-2-yl)acetonitrile
2-(4-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-1,3-thiazol-2-yl)ethanenitrile
2-[4-(2,3-DIHYDRO-BENZO[B][1,4]DIOXINE-6-YL)-1,3-THIAZOL-2-YL]ACETONITRILE
More...

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

Maybridge1_008914 [DBID]
ZINC00128400 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 456.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.7±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 67.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.98
    ACD/KOC (pH 5.5): 264.26
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.98
    ACD/KOC (pH 7.4): 264.27
    Polar Surface Area: 83 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 192.5±3.0 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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    Subcooled liquid VP: 5.86E-006 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):  1647
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29310 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.127E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -9.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2369
   Biowin2 (Non-Linear Model)     :   0.0535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0288
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2418
 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):  0.000781 Pa (5.86E-006 mm Hg)
  Log Koa (Koawin est  ): 10.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00384 
       Octanol/air (Koa) model:  0.0215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.5598 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.874 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.94
      Log Koc:  1.869 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.447E+008  hours   (1.436E+007 days)
    Half-Life from Model Lake :  3.76E+009  hours   (1.567E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.16e-005       0.614        1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement