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Search term: MF = 'C_{22}H_{38}O_{2}'
ChemSpider 2D Image | MFCD00216908 | C22H38O2

MFCD00216908

  • Molecular FormulaC22H38O2
  • Average mass334.536 Da
  • Monoisotopic mass334.287170 Da
  • ChemSpider ID2007035

More details:

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

1,2-(DIOCTYLOXY)BENZENE
1,2-Bis(octyloxy)benzene [ACD/IUPAC Name]
1,2-Bis(octyloxy)benzène [French] [ACD/IUPAC Name]
1,2-Bis(octyloxy)benzol [German] [ACD/IUPAC Name]
4956-41-6 [RN]
67399-94-4 [RN]
Benzene, 1,2-bis(octyloxy)- [ACD/Index Name]
MFCD00216908
"1,2-BIS(OCTYLOXY)BENZENE"
1 2-Bis(octyloxy)benzene 97
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

568465_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 332.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 78.9±18.5 °C
Index of Refraction: 1.479
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.39
ACD/LogD (pH 5.5): 8.43
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 912562.81
ACD/LogD (pH 7.4): 8.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 912562.81
Polar Surface Area: 18 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 368.5±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) =  8.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.0004116
       log Kow used: 8.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8498e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-004  atm-m3/mole
   Group Method:   4.06E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.080E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.51  (KowWin est)
  Log Kaw used:  -1.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0690
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9403  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0574  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8328
   Biowin6 (MITI Non-Linear Model):   0.8855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3797
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 9.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5951 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.511E+005
      Log Koc:  5.654 

 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 = 1.237 (BCF = 17.24)
       log Kow used: 8.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.869  hours
    Half-Life from Model Lake :      173.8  hours   (7.24 days)

 Removal In Wastewater Treatment:
    Total removal:              94.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.49  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           4.7          1000       
   Water     3.74            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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