ChemSpider 2D Image | 2-Methoxy-4-nitrophenyl isothiocyanate | C8H6N2O3S

2-Methoxy-4-nitrophenyl isothiocyanate

  • Molecular FormulaC8H6N2O3S
  • Average mass210.210 Da
  • Monoisotopic mass210.009918 Da
  • ChemSpider ID530992

More details:

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

190774-55-1 [RN]
1-Isothiocyanato-2-methoxy-4-nitrobenzene [ACD/IUPAC Name]
1-Isothiocyanato-2-méthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
1-Isothiocyanato-2-methoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
2-Isothiocyanato-5-nitrophenyl methyl ether
2-Methoxy-4-nitrophenyl isothiocyanate
Benzene, 1-isothiocyanato-2-methoxy-4-nitro- [ACD/Index Name]
[190774-55-1] [RN]
1-isothiocyanato-2-methoxy-4-nitro-benzene
2-(dihydroxymethyl)-2,5-dihydrofuran-2,5-diol
More...

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

MFCD00041379 [DBID]
474983_ALDRICH [DBID]
ZINC04268093 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar L12150
      26-36/37/39-45 Alfa Aesar L12150
      8 Alfa Aesar L12150
      Danger Alfa Aesar L12150
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L12150
      H314-H302-H312-H332 Alfa Aesar L12150
      HARMFUL / IRRITANT Alfa Aesar L12150
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L12150

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

Density: 1.3±0.1 g/cm3
Boiling Point: 391.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 190.5±25.1 °C
Index of Refraction: 1.604
Molar Refractivity: 54.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 400.16
ACD/KOC (pH 5.5): 2536.78
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.16
ACD/KOC (pH 7.4): 2536.78
Polar Surface Area: 100 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 157.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000347 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):  21.77
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.692E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -5.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4743
   Biowin2 (Non-Linear Model)     :   0.4411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1195
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4342
 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):  0.0463 Pa (0.000347 mm Hg)
  Log Koa (Koawin est  ): 8.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-005 
       Octanol/air (Koa) model:  0.000213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  0.0167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8908 E-12 cm3/molecule-sec
      Half-Life =     3.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.54
      Log Koc:  1.803 

 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 = 2.231 (BCF = 170.1)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4666  hours   (194.4 days)
    Half-Life from Model Lake : 5.102E+004  hours   (2126 days)

 Removal In Wastewater Treatment:
    Total removal:              22.21  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.71            88.8         1000       
   Water     13.9            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  2.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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