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ChemSpider 2D Image | 1-Methoxy-4-[(4-nitrophenyl)ethynyl]benzene | C15H11NO3

1-Methoxy-4-[(4-nitrophenyl)ethynyl]benzene

  • Molecular FormulaC15H11NO3
  • Average mass253.253 Da
  • Monoisotopic mass253.073898 Da
  • ChemSpider ID555102

More details:

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

1-(4-methoxyphenyl)-2-(4-nitrophenyl)-; acetylene
1-Methoxy-4-[(4-nitrophenyl)ethinyl]benzol [German] [ACD/IUPAC Name]
1-Methoxy-4-[(4-nitrophenyl)ethynyl]benzene [ACD/IUPAC Name]
1-Méthoxy-4-[(4-nitrophényl)éthynyl]benzène [French] [ACD/IUPAC Name]
benzene, 1-methoxy-4-[(4-nitrophenyl)ethynyl]-
Benzene, 1-methoxy-4-[2-(4-nitrophenyl)ethynyl]- [ACD/Index Name]
Methyl 4-[(4-nitrophenyl)ethynyl]phenyl ether
[39082-40-1] [RN]
1-(4-methoxyphenyl)-2-(4-nitrophenyl)-
1-(4-methoxyphenyl)-2-(4-nitrophenyl)acetylene
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 416.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 183.8±26.5 °C
Index of Refraction: 1.628
Molar Refractivity: 71.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 719.74
ACD/KOC (pH 5.5): 3861.60
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 719.74
ACD/KOC (pH 7.4): 3861.60
Polar Surface Area: 55 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 200.3±5.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  4.131
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.954E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4538
   Biowin2 (Non-Linear Model)     :   0.2999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0325
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0430
 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):  0.00309 Pa (2.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00097 
       Octanol/air (Koa) model:  0.00367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0338 
       Mackay model           :  0.072 
       Octanol/air (Koa) model:  0.227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1986 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+004
      Log Koc:  4.233 

 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 = 2.320 (BCF = 209)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.851E+004  hours   (2855 days)
    Half-Life from Model Lake : 7.475E+005  hours   (3.115E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0708          5.94         1000       
   Water     12.9            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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