ChemSpider 2D Image | 2,4-Dimethoxybenzothioamide | C9H11NO2S

2,4-Dimethoxybenzothioamide

  • Molecular FormulaC9H11NO2S
  • Average mass197.254 Da
  • Monoisotopic mass197.051056 Da
  • ChemSpider ID3082263

More details:

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

2,4-Dimethoxybenzenecarbothioamide [ACD/IUPAC Name]
2,4-Diméthoxybenzènecarbothioamide [French] [ACD/IUPAC Name]
2,4-Dimethoxybenzolcarbothioamid [German] [ACD/IUPAC Name]
2,4-Dimethoxybenzothioamide
23822-07-3 [RN]
Benzenecarbothioamide, 2,4-dimethoxy- [ACD/Index Name]
MFCD04973328 [MDL number]
[23822-07-3] [RN]
2,4-dimethoxybenzene-1-carbothioamide
2,4-DIMETHOXYTHIOBENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MLS000391452 [DBID]
SMR000260488 [DBID]
ZINC02540609 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 342.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.1±30.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 55.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.53
    ACD/KOC (pH 5.5): 187.74
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.53
    ACD/KOC (pH 7.4): 187.75
    Polar Surface Area: 77 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 164.0±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000208  (Modified Grain method)
    Subcooled liquid VP: 0.001 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):  1.245e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.336E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -7.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1276
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6679
   Biowin6 (MITI Non-Linear Model):   0.6817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1788
 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):  0.133 Pa (0.001 mm Hg)
  Log Koa (Koawin est  ): 9.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000812 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.0237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.6592 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.56
      Log Koc:  1.526 

 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 = 0.714 (BCF = 5.173)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.002E+005  hours   (2.501E+004 days)
    Half-Life from Model Lake : 6.548E+006  hours   (2.728E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0116          1.15         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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