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ChemSpider 2D Image | 1,2-Dimethoxy-4-methyl-5-nitrobenzene | C9H11NO4

1,2-Dimethoxy-4-methyl-5-nitrobenzene

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID122632

More details:

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

1,2-Dimethoxy-4-methyl-5-nitrobenzene [ACD/IUPAC Name]
1,2-Diméthoxy-4-méthyl-5-nitrobenzène [French] [ACD/IUPAC Name]
1,2-Dimethoxy-4-methyl-5-nitrobenzol [German] [ACD/IUPAC Name]
7509-11-7 [RN]
Benzene, 1,2-dimethoxy-4-methyl-5-nitro- [ACD/Index Name]
Benzene,1,2-dimethoxy-4-methyl-5-nitro-
[7509-11-7] [RN]
1,2-dimethoxy-4-methyl-5-nitro-benzene
4,5-Dimethoxy-2-nitrotoluene
Synthesis on demand

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

MFCD00060708 [DBID]
07.11.7509 [DBID]
7509/11/7 0:00:00 [DBID]
CCRIS 4693 [DBID]
NSC105304 [DBID]
NSC407251 [DBID]
ZINC01686237 [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: 317.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 147.3±28.5 °C
Index of Refraction: 1.528
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.70
ACD/KOC (pH 5.5): 272.25
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.70
ACD/KOC (pH 7.4): 272.25
Polar Surface Area: 64 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 165.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000672  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  358.7
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-008  atm-m3/mole
   Group Method:   3.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.861E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -5.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6671
   Biowin2 (Non-Linear Model)     :   0.9412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3871
   Biowin6 (MITI Non-Linear Model):   0.0880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2563
 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):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 7.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  7.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.000585 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8642 E-12 cm3/molecule-sec
      Half-Life =     1.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.2
      Log Koc:  2.213 

 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 = 0.842 (BCF = 6.955)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.53  hours   (1.147 days)
    Half-Life from Model Lake :      418.1  hours   (17.42 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                1.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            32.6         1000       
   Water     30.3            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 691 hr

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