ChemSpider 2D Image | 1-(4-(4-Nitrophenoxy)phenyl)ethanone | C14H11NO4

1-(4-(4-Nitrophenoxy)phenyl)ethanone

  • Molecular FormulaC14H11NO4
  • Average mass257.241 Da
  • Monoisotopic mass257.068817 Da
  • ChemSpider ID208422

More details:

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

1-(4-(4-Nitrophenoxy)phenyl)ethanone
1-(4-(4-NITRO-PHENOXY)-PHENYL)-ETHANONE
1-[4-(4-Nitrophenoxy)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(4-Nitrophenoxy)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(4-Nitrophénoxy)phényl]éthanone [French] [ACD/IUPAC Name]
75919-92-5 [RN]
Ethanone, 1-[4-(4-nitrophenoxy)phenyl]- [ACD/Index Name]
MFCD00052956 [MDL number]
[75919-92-5] [RN]
1-[4-(4-nitrophenoxy)phenyl]ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0014481.P001 [DBID]
CBMicro_014450 [DBID]
CCRIS 4693 [DBID]
Maybridge1_003157 [DBID]
NSC43064 [DBID]
ZINC00142981 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20592

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 174.5±24.3 °C
Index of Refraction: 1.597
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.26
ACD/KOC (pH 5.5): 2162.95
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.26
ACD/KOC (pH 7.4): 2162.95
Polar Surface Area: 72 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 203.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2E-005 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):  8.202
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-010  atm-m3/mole
   Group Method:   4.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.406E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -7.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4588
   Biowin2 (Non-Linear Model)     :   0.2046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1384
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4349
 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):  0.00267 Pa (2E-005 mm Hg)
  Log Koa (Koawin est  ): 11.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.0252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.039 
       Mackay model           :  0.0826 
       Octanol/air (Koa) model:  0.668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1148 E-12 cm3/molecule-sec
      Half-Life =     2.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  827
      Log Koc:  2.918 

 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 = 1.192 (BCF = 15.55)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.969E+005  hours   (8203 days)
    Half-Life from Model Lake : 2.148E+006  hours   (8.949E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0357          62.4         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.953           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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