ChemSpider 2D Image | 1-(3-(ethoxymethoxy)phenyl)-1-nonen-3-one | C18H26O3

1-(3-(ethoxymethoxy)phenyl)-1-nonen-3-one

  • Molecular FormulaC18H26O3
  • Average mass290.397 Da
  • Monoisotopic mass290.188202 Da
  • ChemSpider ID4585101
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-[3-(Ethoxymethoxy)phenyl]-1-nonen-3-on [German] [ACD/IUPAC Name]
(1E)-1-[3-(Ethoxymethoxy)phenyl]-1-nonen-3-one [ACD/IUPAC Name]
(1E)-1-[3-(Éthoxyméthoxy)phényl]-1-nonén-3-one [French] [ACD/IUPAC Name]
(E)-1-(3-(Ethoxymethoxy)phenyl)-1-nonen-3-one
1-(3-(ethoxymethoxy)phenyl)-1-nonen-3-one
1-Nonen-3-one, 1-(3-(ethoxymethoxy)phenyl)-, (E)-
1-Nonen-3-one, 1-[3-(ethoxymethoxy)phenyl]-, (1E)- [ACD/Index Name]
1-Nonen-3-one, 1-[3-(ethoxymethoxy)phenyl]-, (E)-
1-[3-(Ethoxymethoxy)phenyl]non-1-en-3-one
72570-85-5 [RN]

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

NSC284617 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 427.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 203.9±11.0 °C
Index of Refraction: 1.517
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2007.27
ACD/KOC (pH 5.5): 8046.40
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2007.27
ACD/KOC (pH 7.4): 8046.40
Polar Surface Area: 36 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 289.9±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-006  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  1.104
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098927 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-009  atm-m3/mole
   Group Method:   6.00E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -6.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5091
   Biowin2 (Non-Linear Model)     :   0.2879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5546
   Biowin6 (MITI Non-Linear Model):   0.4437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4588
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0042 Pa (3.15E-005 mm Hg)
  Log Koa (Koawin est  ): 11.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.0853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0541 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0532 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.8932 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.425 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0396 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  836.5
      Log Koc:  2.922 

 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 = 2.998 (BCF = 996.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1665  hours   (69.36 days)
    Half-Life from Model Lake :  1.83E+004  hours   (762.6 days)

 Removal In Wastewater Treatment:
    Total removal:              70.38  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.217           2.57         1000       
   Water     19.9            360          1000       
   Soil      65.1            720          1000       
   Sediment  14.8            3.24e+003    0          
     Persistence Time: 541 hr




                    

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