ChemSpider 2D Image | 1-Benzyl-4-isopropoxybenzene | C16H18O

1-Benzyl-4-isopropoxybenzene

  • Molecular FormulaC16H18O
  • Average mass226.314 Da
  • Monoisotopic mass226.135757 Da
  • ChemSpider ID19197215

More details:

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

1-Benzyl-4-isopropoxybenzene [ACD/IUPAC Name]
1-Benzyl-4-isopropoxybenzène [French] [ACD/IUPAC Name]
1-Benzyl-4-isopropoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-(1-methylethoxy)-4-(phenylmethyl)- [ACD/Index Name]
1-BENZYL-4-(PROPAN-2-YLOXY)BENZENE
1-benzyl-4-propan-2-yloxybenzene
35672-53-8 [RN]
90%
MFCD11040480

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 328.1±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 129.3±8.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1661.69
    ACD/KOC (pH 5.5): 7028.58
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1661.69
    ACD/KOC (pH 7.4): 7028.58
    Polar Surface Area: 9 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 226.2±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00024  (Modified Grain method)
    Subcooled liquid VP: 0.000659 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):  1.693
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-005  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.221E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -2.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9545
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2025
   Biowin6 (MITI Non-Linear Model):   0.1431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0734
 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):  0.0879 Pa (0.000659 mm Hg)
  Log Koa (Koawin est  ): 7.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-005 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  0.000981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1463 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.292E+004
      Log Koc:  4.360 

 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 = 3.154 (BCF = 1425)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5.13  hours
    Half-Life from Model Lake :      182.1  hours   (7.588 days)

 Removal In Wastewater Treatment:
    Total removal:              78.80  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    76.23  percent
    Total to Air:                1.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.29            5.82         1000       
   Water     8.62            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  20.2            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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