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Search term: 13471-68-6 (Found by approved synonym)

ChemSpider 2D Image | 2-Methyl-5-Nitrophenyl Isocyanate | C8H6N2O3

2-Methyl-5-Nitrophenyl Isocyanate

  • Molecular FormulaC8H6N2O3
  • Average mass178.145 Da
  • Monoisotopic mass178.037842 Da
  • ChemSpider ID258211

More details:






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

13471-68-6 [RN]
2-Isocyanato-1-methyl-4-nitrobenzene [ACD/IUPAC Name]
2-Isocyanato-1-méthyl-4-nitrobenzène [French] [ACD/IUPAC Name]
2-Isocyanato-1-methyl-4-nitrobenzol [German] [ACD/IUPAC Name]
2-Methyl-5-Nitrophenyl Isocyanate
Benzene, 2-isocyanato-1-methyl-4-nitro- [ACD/Index Name]
2-isocyanato-1-methyl-4-nitro-benzene
2-methyl-5-nitrobenzenisocyanate
2-methyl-5-nitrophenyl isocyanate, 97%
2-METHYL-5-NITROPHENYLISOCYANATE
More...

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

MFCD00014718 [DBID]
478342_ALDRICH [DBID]
NSC158457 [DBID]
ZINC01606006 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 299.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.9±24.0 °C
Index of Refraction: 1.578
Molar Refractivity: 46.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.12
ACD/KOC (pH 5.5): 773.38
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.12
ACD/KOC (pH 7.4): 773.38
Polar Surface Area: 75 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 139.3±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  1.253e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  792.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.478E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -13.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7169
   Biowin2 (Non-Linear Model)     :   0.7392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2360
   Biowin6 (MITI Non-Linear Model):   0.1514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2597
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3298 E-12 cm3/molecule-sec
      Half-Life =     8.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1303
      Log Koc:  3.115 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.799E+012  hours   (1.166E+011 days)
    Half-Life from Model Lake : 3.053E+013  hours   (1.272E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.72e-007       193          1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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