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Search term: MF = 'C_{8}H_{5}NO_{2}S'
ChemSpider 2D Image | 5-Isothiocyanato-1,3-benzodioxole | C8H5NO2S

5-Isothiocyanato-1,3-benzodioxole

  • Molecular FormulaC8H5NO2S
  • Average mass179.196 Da
  • Monoisotopic mass179.004105 Da
  • ChemSpider ID110186

More details:

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

1,3-Benzodioxole, 5-isothiocyanato- [ACD/Index Name]
113504-93-1 [RN]
3,4-METHYLENEDIOXYPHENYL ISOTHIOCYANATE
5-Isothiocyanato-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-Isothiocyanato-1,3-benzodioxole [ACD/IUPAC Name]
5-Isothiocyanato-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-Isothiocyanato-2H-1,3-Benzodioxole
[113504-93-1] [RN]
1,3-Benzodioxol-5-yl isothiocyanate
1,3-benzodioxol-5-ylisothiocyanate
More...

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

MFCD00066321 [DBID]
ZINC00158543 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 311.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 142.0±24.8 °C
Index of Refraction: 1.647
Molar Refractivity: 47.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.47
ACD/KOC (pH 5.5): 996.49
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.47
ACD/KOC (pH 7.4): 996.49
Polar Surface Area: 63 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 130.6±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    Subcooled liquid VP: 0.00384 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):  5314
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -2.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0325
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2203
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0190
 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):  0.512 Pa (0.00384 mm Hg)
  Log Koa (Koawin est  ): 3.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-006 
       Octanol/air (Koa) model:  1.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  1.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8656 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   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): 0.00034 (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 = 0.219 (BCF = 1.656)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.93  hours
    Half-Life from Model Lake :      264.2  hours   (11.01 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                3.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           0.96         1000       
   Water     44.2            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 275 hr

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