ChemSpider 2D Image | 1-Isothiocyanato-2,3-dimethoxybenzene | C9H9NO2S

1-Isothiocyanato-2,3-dimethoxybenzene

  • Molecular FormulaC9H9NO2S
  • Average mass195.238 Da
  • Monoisotopic mass195.035400 Da
  • ChemSpider ID2052711

More details:

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

1-Isothiocyanato-2,3-dimethoxybenzene [ACD/IUPAC Name]
1-Isothiocyanato-2,3-diméthoxybenzène [French] [ACD/IUPAC Name]
1-Isothiocyanato-2,3-dimethoxybenzol [German] [ACD/IUPAC Name]
80143-14-2 [RN]
Benzene, 1-isothiocyanato-2,3-dimethoxy- [ACD/Index Name]
[80143-14-2] [RN]
1-Isothiocyanato-2,3-dimethoxy-benzene
2,3-dimethoxybenzenisothiocyanate
Isothiocyanate, 2,3-dimethoxyphenyl
MFCD05668170 [MDL number]

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

ZERO/004983 [DBID]
ZINC04344265 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 315.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±3.0 kJ/mol
    Flash Point: 144.7±25.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 54.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 322.79
    ACD/KOC (pH 5.5): 2175.13
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 322.79
    ACD/KOC (pH 7.4): 2175.13
    Polar Surface Area: 63 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 33.9±7.0 dyne/cm
    Molar Volume: 173.6±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000892  (Modified Grain method)
    Subcooled liquid VP: 0.00266 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):  133.3
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -3.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9184
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5472
   Biowin6 (MITI Non-Linear Model):   0.4835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7467
 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):  0.355 Pa (0.00266 mm Hg)
  Log Koa (Koawin est  ): 6.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-006 
       Octanol/air (Koa) model:  2.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000305 
       Mackay model           :  0.000676 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0644 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.04
      Log Koc:  1.602 

 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 = 1.591 (BCF = 38.96)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      301.1  hours   (12.55 days)
    Half-Life from Model Lake :       3402  hours   (141.7 days)

 Removal In Wastewater Treatment:
    Total removal:               5.59  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.476           11.6         1000       
   Water     19.5            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.417           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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