ChemSpider 2D Image | 4-Allyl-1-[3-(2-bromophenoxy)propoxy]-2-methoxybenzene | C19H21BrO3

4-Allyl-1-[3-(2-bromophenoxy)propoxy]-2-methoxybenzene

  • Molecular FormulaC19H21BrO3
  • Average mass377.272 Da
  • Monoisotopic mass376.067413 Da
  • ChemSpider ID1711447

More details:

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

4-Allyl-1-[3-(2-bromophenoxy)propoxy]-2-methoxybenzene [ACD/IUPAC Name]
4-Allyl-1-[3-(2-bromophénoxy)propoxy]-2-méthoxybenzène [French] [ACD/IUPAC Name]
4-Allyl-1-[3-(2-bromphenoxy)propoxy]-2-methoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-[3-(2-bromophenoxy)propoxy]-2-methoxy-4-(2-propen-1-yl)- [ACD/Index Name]

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

ZINC02991343 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 186.7±25.8 °C
Index of Refraction: 1.559
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6859.26
ACD/KOC (pH 5.5): 19390.93
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6859.26
ACD/KOC (pH 7.4): 19390.93
Polar Surface Area: 28 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 299.4±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 3.05E-006 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):  0.0239
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -5.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9080
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9802  (months      )
   Biowin4 (Primary Survey Model) :   3.3127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5113
   Biowin6 (MITI Non-Linear Model):   0.3130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3582
 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):  0.000407 Pa (3.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.0998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4251 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.061E+005
      Log Koc:  5.314 

 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 = 4.031 (BCF = 1.075e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+004  hours   (571 days)
    Half-Life from Model Lake : 1.497E+005  hours   (6236 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0246          2.38         1000       
   Water     2.56            1.44e+003    1000       
   Soil      36.8            2.88e+003    1000       
   Sediment  60.6            1.3e+004     0          
     Persistence Time: 4.08e+003 hr

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