Found 2011 results

Search term: MF = 'C_{9}H_{9}NO_{2}S'
ChemSpider 2D Image | 2,3-DIHYDRO-1,4-BENZODIOXINE-6-CARBOTHIOAMIDE | C9H9NO2S

2,3-DIHYDRO-1,4-BENZODIOXINE-6-CARBOTHIOAMIDE

  • Molecular FormulaC9H9NO2S
  • Average mass195.238 Da
  • Monoisotopic mass195.035400 Da
  • ChemSpider ID2059873

More details:

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

1,4-Benzodioxin-6-carbothioamide, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxin-6-carbothioamid [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine-6-carbothioamide [French] [ACD/IUPAC Name]
2,3-DIHYDRO-1,4-BENZODIOXINE-6-CARBOTHIOAMIDE [ACD/IUPAC Name]
2,3-dihydrobenzo[b][1,4]dioxine-6-carbothioamide
337508-71-1 [RN]
1,4-Benzodioxin-6-carbothioamide, 2,3-dihydro- (9CI)
2,3-dihydro-benzo[1,4]dioxine-6-carbothioic acid amide
2,3-dihydro-benzo[1,4]dioxine-6-carbothioicacidamide
2H,3H-benzo[3,4-e]1,4-dioxan-6-ylaminomethane-1-thione
More...

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

MFCD02682020 [DBID]
CCRIS 4693 [DBID]
ZINC04284581 [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: 339.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 158.9±30.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 53.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.94
    ACD/KOC (pH 5.5): 166.89
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.94
    ACD/KOC (pH 7.4): 166.89
    Polar Surface Area: 77 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 69.6±3.0 dyne/cm
    Molar Volume: 144.9±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000101  (Modified Grain method)
    Subcooled liquid VP: 0.000632 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):  2.98e+005
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4086e+005 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 :   1.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.707E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -6.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1700
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3189
   Biowin6 (MITI Non-Linear Model):   0.1323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7069
 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):  0.0843 Pa (0.000632 mm Hg)
  Log Koa (Koawin est  ): 5.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E-005 
       Octanol/air (Koa) model:  3.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  2.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.6034 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.118 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.239E+004  hours   (1766 days)
    Half-Life from Model Lake : 4.625E+005  hours   (1.927E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0508          0.723        1000       
   Water     52.7            900          1000       
   Soil      47.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 623 hr

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