ChemSpider 2D Image | 3,5-DIMETHYL-4-NITROBENZOIC ACID | C9H9NO4

3,5-DIMETHYL-4-NITROBENZOIC ACID

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID218387

More details:






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

3,5-Dimethyl-4-nitrobenzoesäure [German] [ACD/IUPAC Name]
3,5-DIMETHYL-4-NITROBENZOIC ACID [ACD/IUPAC Name]
3095-38-3 [RN]
Acide 3,5-diméthyl-4-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dimethyl-4-nitro- [ACD/Index Name]
MFCD00014699 [MDL number]
3, 5-Dimethyl-4-nitrobenzoic acid
3,5-dimethyl-4-nitro-Benzoic acid
3,5-dimethyl-4-nitrobenzoic acid, 97%
3,5-Dimethyl-4-nitrobenzoicacid
More...

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

CCRIS 4693 [DBID]
NCIOpen2_000224 [DBID]
NSC67705 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11563]
    • Safety:

      20/21/22 Novochemy [NC-11563]
      20/21/36/37/39 Novochemy [NC-11563]
      26-37 Alfa Aesar L02704
      36/37/38 Alfa Aesar L02704
      GHS07; GHS09 Novochemy [NC-11563]
      H315-H319-H335 Alfa Aesar L02704
      H332; H403 Novochemy [NC-11563]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-11563]
      P280g-P305+P351+P338 Alfa Aesar L02704
      R52/53 Novochemy [NC-11563]
      Warning Alfa Aesar L02704
      Warning Novochemy [NC-11563]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L02704

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

Density: 1.3±0.1 g/cm3
Boiling Point: 356.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 157.9±13.0 °C
Index of Refraction: 1.590
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 12.46
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 146.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  78.65
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-010  atm-m3/mole
   Group Method:   4.35E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6358
   Biowin2 (Non-Linear Model)     :   0.7867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4202
   Biowin6 (MITI Non-Linear Model):   0.0986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0468
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2451 E-12 cm3/molecule-sec
      Half-Life =     8.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.68
      Log Koc:  1.660 

 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: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.88E+006  hours   (7.835E+004 days)
    Half-Life from Model Lake : 2.051E+007  hours   (8.547E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.00343         206          1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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