ChemSpider 2D Image | 1-Isopropyl-4-methyl-2-((4-nitrobenzyl)oxy)benzene | C17H19NO3

1-Isopropyl-4-methyl-2-((4-nitrobenzyl)oxy)benzene

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID629011

More details:

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

1-Isopropyl-4-methyl-2-((4-nitrobenzyl)oxy)benzene
1-Isopropyl-4-methyl-2-[(4-nitrobenzyl)oxy]benzene [ACD/IUPAC Name]
1-Isopropyl-4-méthyl-2-[(4-nitrobenzyl)oxy]benzène [French] [ACD/IUPAC Name]
1-Isopropyl-4-methyl-2-[(4-nitrobenzyl)oxy]benzol [German] [ACD/IUPAC Name]
282104-73-8 [RN]
4-methyl-2-[(4-nitrobenzyl)oxy]-1-(propan-2-yl)benzene
5-methyl-2-(propan-2-yl)phenyl 4-nitrobenzyl ether
Benzene, 4-methyl-1-(1-methylethyl)-2-[(4-nitrophenyl)methoxy]- [ACD/Index Name]
MFCD00413777 [MDL number]
1-ISOPROPYL-4-METHYL-2-[(4-NITROPHENYL)METHOXY]BENZENE
More...

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

ZINC00122188 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 431.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 173.8±27.4 °C
    Index of Refraction: 1.572
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3606.31
    ACD/KOC (pH 5.5): 12238.83
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3606.31
    ACD/KOC (pH 7.4): 12238.83
    Polar Surface Area: 55 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 252.3±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-007  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.09985
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-007  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -5.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5479
   Biowin2 (Non-Linear Model)     :   0.4627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1912  (months      )
   Biowin4 (Primary Survey Model) :   3.2677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0948
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4876
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 10.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2689 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.461E+004
      Log Koc:  4.649 

 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 = 3.614 (BCF = 4112)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      869.3  hours   (36.22 days)
    Half-Life from Model Lake :       9625  hours   (401 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.66  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       0.0491          3.36         1000       
   Water     4.81            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement