ChemSpider 2D Image | 4-NITROPHENETOL | C8H9NO3

4-NITROPHENETOL

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID7214

More details:

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

100-29-8 [RN]
1-Ethoxy-4-nitrobenzene [ACD/IUPAC Name]
1-Ethoxy-4-nitro-benzene
1-Éthoxy-4-nitrobenzène [French] [ACD/IUPAC Name]
1-Ethoxy-4-nitrobenzol [German] [ACD/IUPAC Name]
202-837-9 [EINECS]
4-NITROPHENETOL
4-Nitrophenetole
Benzene, 1-ethoxy-4-nitro- [ACD/Index Name]
Ethyl 4-nitrophenyl ether
More...

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

O0A69I1MCU [DBID]
AI3-00233 [DBID]
BRN 0972473 [DBID]
CCRIS 2333 [DBID]
HSDB 5333 [DBID]
NSC 9812 [DBID]
NSC9812 [DBID]
UNII:O0A69I1MCU [DBID]
UNII-O0A69I1MCU [DBID]
ZINC01700199 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      brown crystalline solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 3300 mg kg-1, SKN-RBT LD50 > 7940 mg kg-1, SKN-RAT LD50 > 16000 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      1364 (estimated with error: 89) NIST Spectra mainlib_228543, replib_6394

    • Retention Index (Normal Alkane):

      1442.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.82 m; Column type: Packed; CAS no: 100298; Active phase: SP-2100; Carrier gas: N2; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Faas, L.F.; Moore, J.C., Determination of Pentachlorophenol in Marine Biota and Sea Water by Gas-Liquid Chromatography and High-Pressure Liquid Chromatography, J. Agric. Food Chem., 27(3), 1979, 554-557.) 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: 283.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 134.1±21.8 °C
Index of Refraction: 1.535
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.47
ACD/KOC (pH 5.5): 401.59
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.47
ACD/KOC (pH 7.4): 401.59
Polar Surface Area: 55 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 141.8±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) =  2.38
    Log Kow (Exper. database match) =  2.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00226  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  283 deg C
    Subcooled liquid VP: 0.00479 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):  178.5
       log Kow used: 2.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-006  atm-m3/mole
   Group Method:   4.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (exp database)
  Log Kaw used:  -4.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4948
   Biowin2 (Non-Linear Model)     :   0.5926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3052
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3647
 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):  0.639 Pa (0.00479 mm Hg)
  Log Koa (Koawin est  ): 6.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  9.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8610 E-12 cm3/molecule-sec
      Half-Life =     1.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.5
      Log Koc:  2.399 

 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 = 1.248 (BCF = 17.71)
       log Kow used: 2.53 (expkow database)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      16.83  hours
    Half-Life from Model Lake :        292  hours   (12.17 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.03  percent
    Total to Air:                2.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            29           1000       
   Water     21.1            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.183           8.1e+003     0          
     Persistence Time: 830 hr

Click to predict properties on the Chemicalize site


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