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ChemSpider 2D Image | MFCD00028991 | C22H20O

MFCD00028991

  • Molecular FormulaC22H20O
  • Average mass300.394 Da
  • Monoisotopic mass300.151428 Da
  • ChemSpider ID248740

More details:






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

5-Ethoxy-7,12-dimethyltetraphen [German] [ACD/IUPAC Name]
5-Ethoxy-7,12-dimethyltetraphene [ACD/IUPAC Name]
5-Éthoxy-7,12-diméthyltétraphène [French] [ACD/IUPAC Name]
61441-20-1 [RN]
Benz[a]anthracene, 5-ethoxy-7,12-dimethyl- [ACD/Index Name]
MFCD00028991
6190-94-9 [RN]
https://mcule.com/MCULE-7191503557

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

NSC135916 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 208.9±10.8 °C
Index of Refraction: 1.686
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 73730.02
ACD/KOC (pH 5.5): 106130.40
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 73730.02
ACD/KOC (pH 7.4): 106130.40
Polar Surface Area: 9 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 264.8±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-009  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.0006895
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-007  atm-m3/mole
   Group Method:   2.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.724E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -4.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1885
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6521  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2204
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6419
 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):  4.23E-005 Pa (3.17E-007 mm Hg)
  Log Koa (Koawin est  ): 11.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.071 
       Octanol/air (Koa) model:  0.194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4454 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.829E+005
      Log Koc:  5.946 

 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 = 4.553 (BCF = 3.573e+004)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      456.8  hours   (19.03 days)
    Half-Life from Model Lake :       5129  hours   (213.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00532         1.24         1000       
   Water     0.805           4.32e+003    1000       
   Soil      40.5            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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