ChemSpider 2D Image | 5-Methoxy-2-nitrotoluene | C8H9NO3

5-Methoxy-2-nitrotoluene

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID71650

More details:

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

226-356-9 [EINECS]
2328600 [Beilstein]
4-Methoxy-2-methyl-1-nitrobenzene [ACD/IUPAC Name]
4-Méthoxy-2-méthyl-1-nitrobenzène [French] [ACD/IUPAC Name]
4-Methoxy-2-methyl-1-nitrobenzol [German] [ACD/IUPAC Name]
5367-32-8 [RN]
5-Methoxy-2-nitrotoluene
Benzene, 4-methoxy-2-methyl-1-nitro- [ACD/Index Name]
Methyl 3-methyl-4-nitrophenyl ether
MFCD00007167 [MDL number]
More...

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

152234_ALDRICH [DBID]
36560_RIEDEL [DBID]
CCRIS 4693 [DBID]
NSC37985 [DBID]
ZINC01670353 [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: 280.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 135.1±23.8 °C
Index of Refraction: 1.538
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.23
ACD/KOC (pH 5.5): 590.61
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.23
ACD/KOC (pH 7.4): 590.61
Polar Surface Area: 55 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 141.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00665  (Modified Grain method)
    Subcooled liquid VP: 0.0143 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):  213.5
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-006  atm-m3/mole
   Group Method:   3.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.851E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -4.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5495
   Biowin2 (Non-Linear Model)     :   0.7215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2890
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0624
 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):  1.91 Pa (0.0143 mm Hg)
  Log Koa (Koawin est  ): 6.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-005 
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  9.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9818 E-12 cm3/molecule-sec
      Half-Life =     1.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.6
      Log Koc:  2.351 

 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 = 1.178 (BCF = 15.06)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.83  hours
    Half-Life from Model Lake :      335.6  hours   (13.99 days)

 Removal In Wastewater Treatment:
    Total removal:               4.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                2.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            32.2         1000       
   Water     22.5            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 823 hr

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