ChemSpider 2D Image | 2,3-Dimethyl-4-nitroanisole | C9H11NO3

2,3-Dimethyl-4-nitroanisole

  • Molecular FormulaC9H11NO3
  • Average mass181.189 Da
  • Monoisotopic mass181.073898 Da
  • ChemSpider ID518502

More details:






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

1-Methoxy-2,3-dimethyl-4-nitrobenzene [ACD/IUPAC Name]
1-Méthoxy-2,3-diméthyl-4-nitrobenzène [French] [ACD/IUPAC Name]
1-Methoxy-2,3-dimethyl-4-nitrobenzol [German] [ACD/IUPAC Name]
2,3-Dimethyl-4-nitroanisole
2,3-Dimethyl-4-nitrophenyl methyl ether
279-674-5 [EINECS]
81029-03-0 [RN]
Benzene, 1-methoxy-2,3-dimethyl-4-nitro- [ACD/Index Name]
MFCD00007163 [MDL number]
[81029-03-0]
More...

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

209570_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02567945 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 303.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 141.2±28.5 °C
Index of Refraction: 1.535
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.25
ACD/KOC (pH 5.5): 817.48
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.25
ACD/KOC (pH 7.4): 817.48
Polar Surface Area: 55 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 157.8±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00607 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):  62.35
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-006  atm-m3/mole
   Group Method:   4.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.030E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5975
   Biowin2 (Non-Linear Model)     :   0.7908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2805
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2139
 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):  0.809 Pa (0.00607 mm Hg)
  Log Koa (Koawin est  ): 7.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  3.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.000307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7024 E-12 cm3/molecule-sec
      Half-Life =     1.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379
      Log Koc:  2.579 

 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 = 1.599 (BCF = 39.75)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.36  hours
    Half-Life from Model Lake :        335  hours   (13.96 days)

 Removal In Wastewater Treatment:
    Total removal:               7.64  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.41  percent
    Total to Air:                2.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            26.4         1000       
   Water     17.5            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.391           8.1e+003     0          
     Persistence Time: 956 hr




                    

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