ChemSpider 2D Image | 1-[4-(2-Isopropoxyphenoxy)butoxy]-2-methoxy-4-[(1E)-1-propen-1-yl]benzene | C23H30O4

1-[4-(2-Isopropoxyphenoxy)butoxy]-2-methoxy-4-[(1E)-1-propen-1-yl]benzene

  • Molecular FormulaC23H30O4
  • Average mass370.482 Da
  • Monoisotopic mass370.214417 Da
  • ChemSpider ID1706627

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[4-(2-Isopropoxyphenoxy)butoxy]-2-methoxy-4-[(1E)-1-propen-1-yl]benzene [ACD/IUPAC Name]
1-[4-(2-Isopropoxyphénoxy)butoxy]-2-méthoxy-4-[(1E)-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
1-[4-(2-Isopropoxyphenoxy)butoxy]-2-methoxy-4-[(1E)-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
Benzene, 2-methoxy-1-[4-[2-(1-methylethoxy)phenoxy]butoxy]-4-[(1E)-1-propen-1-yl]- [ACD/Index Name]
1-[4-(2-ISOPROPOXYPHENOXY)BUTOXY]-2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]BENZENE
2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]-1-{4-[2-(PROPAN-2-YLOXY)PHENOXY]BUTOXY}BENZENE

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

ZINC02983704 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 125.3±35.6 °C
Index of Refraction: 1.543
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4640.27
ACD/KOC (pH 5.5): 14659.00
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4640.27
ACD/KOC (pH 7.4): 14659.00
Polar Surface Area: 37 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 353.7±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):  443.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-008  (Modified Grain method)
    Subcooled liquid VP: 7.3E-007 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):  0.02655
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00073821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   1.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0988
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1479  (months      )
   Biowin4 (Primary Survey Model) :   3.6217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6094
   Biowin6 (MITI Non-Linear Model):   0.4291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3529
 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):  9.73E-005 Pa (7.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6807 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 135.2807 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.949 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.094E+006
      Log Koc:  6.321 

 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 = 4.028 (BCF = 1.066e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000173 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.478  hours
    Half-Life from Model Lake :      253.9  hours   (10.58 days)

 Removal In Wastewater Treatment:
    Total removal:              92.69  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0193          1.34         1000       
   Water     2.46            1.44e+003    1000       
   Soil      39.4            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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