ChemSpider 2D Image | (2S,4R)-2-Ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolan | C18H20O4

(2S,4R)-2-Ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolan

  • Molecular FormulaC18H20O4
  • Average mass300.349 Da
  • Monoisotopic mass300.136169 Da
  • ChemSpider ID2342217
  • defined stereocentres - 2 of 2 defined stereocentres


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

(2S,4R)-2-Ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolan
(2S,4R)-2-Ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolan [German] [ACD/IUPAC Name]
(2S,4R)-2-Ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane [ACD/IUPAC Name]
(2S,4R)-2-éthyl-4-[(4-phénoxyphénoxy)méthyl]-1,3-dioxolane
(2S,4R)-2-Éthyl-4-[(4-phénoxyphénoxy)méthyl]-1,3-dioxolane [French] [ACD/IUPAC Name]
1,3-Dioxolane, 2-ethyl-4-[(4-phenoxyphenoxy)methyl]-, (2S,4R)- [ACD/Index Name]
(2S,4R)-2-ETHYL-4-(4-PHENOXYPHENOXYMETHYL)-1,3-DIOXOLANE
(2S,4R)-2-ethyl-4-[[4-(phenoxy)phenoxy]methyl]-1,3-dioxolane
1,3-Dioxolane, 2-ethyl-4-((4-phenoxyphenoxy)methyl)-
63837-33-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CGA 59205 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 416.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 134.0±31.4 °C
Index of Refraction: 1.536
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 463.27
ACD/KOC (pH 5.5): 2817.11
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.27
ACD/KOC (pH 7.4): 2817.11
Polar Surface Area: 37 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 268.4±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) =  4.32
    Log Kow (Exper. database match) =  4.35
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  > 250 @ 760 mm Hg deg C
    VP  (exp database):  8.25E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.356
       log Kow used: 4.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.9 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1753 mg/L
    Wat Sol (Exper. database match) =  4.90
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-009  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
   Exper Database: 6.65E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (exp database)
  Log Kaw used:  -5.566  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3017
   Biowin2 (Non-Linear Model)     :   0.1395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0318
 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):  0.00011 Pa (8.25E-007 mm Hg)
  Log Koa (Koawin est  ): 9.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  0.00202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.496 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  0.139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2811 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  369.4
      Log Koc:  2.568 

 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 = 2.649 (BCF = 446.2)
       log Kow used: 4.35 (expkow database)

 Volatilization from Water:
    Henry LC:  6.65E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.526E+004  hours   (635.8 days)
    Half-Life from Model Lake : 1.666E+005  hours   (6943 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.128           4.56         1000       
   Water     14.4            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  7.65            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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