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Search term: 709-09-1 (Found by approved synonym)
ChemSpider 2D Image | 4-nitroveratrole | C8H9NO4

4-nitroveratrole

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID62928

More details:

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

1,2-Dimethoxy-4-nitrobenzene [ACD/IUPAC Name]
1,2-Dimethoxy-4-nitro-benzene
1,2-Diméthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
1,2-Dimethoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
3,4-Dimethoxy-1-nitrobenzene
4-nitroveratrole
709-09-1 [RN]
Benzene, 1,2-dimethoxy-4-nitro- [ACD/Index Name]
1, 2-Dimethoxy-4-nitrobenzene
1,2-Dimethoxy-4-nitrobenzene (4-Nitroveratrole)
More...

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

AI3-20861 [DBID]
CCRIS 4693 [DBID]
D135003_ALDRICH [DBID]
ghl.PDMitscherleg0.858 [DBID]
NSC 10116 [DBID]
NSC 27974 [DBID]
NSC 93382 [DBID]
NSC10116 [DBID]
NSC27974 [DBID]
NSC93382 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22 Alfa Aesar A18264
      36 Alfa Aesar A18264
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18264
      H302 Alfa Aesar A18264
      P264-P270-P301+P312-P330-P501a Alfa Aesar A18264
      Warning Alfa Aesar A18264
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A18264
  • Gas Chromatography

    • Retention Index (Kovats):

      1454 (estimated with error: 89) NIST Spectra mainlib_352890, replib_70760, replib_231837

    • Retention Index (Linear):

      1624.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 709091; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 376.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 145.9±24.3 °C
Index of Refraction: 1.531
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.18
ACD/KOC (pH 5.5): 195.98
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.18
ACD/KOC (pH 7.4): 195.98
Polar Surface Area: 64 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 149.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00115  (Modified Grain method)
    MP  (exp database):  98 deg C
    Subcooled liquid VP: 0.00587 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):  1237
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-008  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.241E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -5.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6191
   Biowin2 (Non-Linear Model)     :   0.9165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3956
   Biowin6 (MITI Non-Linear Model):   0.1071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5326
 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):  0.783 Pa (0.00587 mm Hg)
  Log Koa (Koawin est  ): 6.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-006 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.000186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9840 E-12 cm3/molecule-sec
      Half-Life =     2.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.7
      Log Koc:  1.994 

 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 = 0.421 (BCF = 2.636)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      28.33  hours   (1.181 days)
    Half-Life from Model Lake :      422.6  hours   (17.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.05            64.4         1000       
   Water     41.5            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 560 hr

Click to predict properties on the Chemicalize site


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