Found 1 result

Search term: BNUHAJGCKIQFGE-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | BZ8800000 | C7H7NO3

BZ8800000

  • Molecular FormulaC7H7NO3
  • Average mass153.135 Da
  • Monoisotopic mass153.042587 Da
  • ChemSpider ID21106148

More details:






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

100-17-4 [RN]
1-Methoxy-4-nitrobenzene [ACD/IUPAC Name]
1-Méthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
1-Methoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
202-825-3 [EINECS]
4-Nitroanisole
Benzene, 1-methoxy-4-nitro- [ACD/Index Name]
BZ8800000
Methyl 4-nitrophenyl ether
More...

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

G989Z7WOLH [DBID]
103543_ALDRICH [DBID]
236284_ALDRICH [DBID]
36916_RIEDEL [DBID]
AI3-00189 [DBID]
AI3-00230 [DBID]
C07555 [DBID]
CCRIS 2319 [DBID]
CCRIS 2321 [DBID]
CCRIS 4693 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      beige crystalline solid OU Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-30391]
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2300 mg kg-1, SKN-RAT LD50 > 16000 mg kg-1, IPR-RAT LD50 1400 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-30391]
      20/21/36/37/39 Novochemy [NC-30391]
      36/37-61 Alfa Aesar A19152
      6.1 Alfa Aesar A19152
      68-52/53 Alfa Aesar A19152
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A19152
      GHS07; GHS09 Novochemy [NC-30391]
      H304; H332 Novochemy [NC-30391]
      H341-H412 Alfa Aesar A19152
      P281-P273-P201-P308+P313-P405-P501a Alfa Aesar A19152
      P309+P311; P211; P242 Novochemy [NC-30391]
      R22 Novochemy [NC-30391]
      Safety glasses. Avoid release into the environment. OU Chemical Safety Data (No longer updated) More details
      Toxic/Harmful SynQuest 4654-1-W8, 67567
      Toxic/Mutagenic SynQuest 4654-1-W8
      Warning Alfa Aesar A19152
      Warning Novochemy [NC-30391]
    • Chemical Class:

      A member of the class of 4-nitroanisoles that is anisole in which one the hydrogen <ital>meta</ital> to the methoxy group is replaced by a nitro group. ChEBI CHEBI:1911
      A member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:1911
  • Gas Chromatography
    • Retention Index (Kovats):

      1265 (estimated with error: 89) NIST Spectra mainlib_374810, replib_222980, replib_289253, replib_227856, replib_372609
    • Retention Index (Normal Alkane):

      1463 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 1 min; CAS no: 100174; Active phase: HP-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zouari, S.; Zouari, N.; Fakhfakh, N.; Bougatel, A.; Ayadi, M.A.; Neffati, M., Chemical composition and biological activities of a new essential oil chemotype of Tunisian Artemisia herba alba Asso, J. Medicinal Plants Res., 4(10), 2010, 871-880.) NIST Spectra nist ri
    • Retention Index (Linear):

      1414 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 100174; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri
      1424.3 (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: 100174; 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., 2007.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 260.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 134.6±21.8 °C
Index of Refraction: 1.543
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.27
ACD/KOC (pH 5.5): 310.52
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.27
ACD/KOC (pH 7.4): 310.52
Polar Surface Area: 55 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 125.3±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) =  1.89
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00414  (Modified Grain method)
    MP  (exp database):  54 deg C
    BP  (exp database):  274 deg C
    Subcooled liquid VP: 0.00767 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):  552.9
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  590 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  496.74 mg/L
    Wat Sol (Exper. database match) =  590.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   3.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5015
   Biowin2 (Non-Linear Model)     :   0.6396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2975
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3387
 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):  1.02 Pa (0.00767 mm Hg)
  Log Koa (Koawin est  ): 6.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-006 
       Octanol/air (Koa) model:  5.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  4.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5172 E-12 cm3/molecule-sec
      Half-Life =     3.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.8
      Log Koc:  2.133 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.28  hours
    Half-Life from Model Lake :      335.9  hours   (14 days)

 Removal In Wastewater Treatment:
    Total removal:               4.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                1.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.87            104          1000       
   Water     29.3            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 704 hr




                    

Click to predict properties on the Chemicalize site






Advertisement