ChemSpider 2D Image | ETH 8045 | C26H37NO3

ETH 8045

  • Molecular FormulaC26H37NO3
  • Average mass411.577 Da
  • Monoisotopic mass411.277344 Da
  • ChemSpider ID2593057

More details:

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

[12-(4-Ethylphenyl)dodecyl] 2-nitrophenyl ether
1-[[12-(4-Ethylphenyl)dodecyl]oxy]-2-nitrobenzene
1-{[12-(4-Ethylphenyl)dodecyl]oxy}-2-nitrobenzene [ACD/IUPAC Name]
1-{[12-(4-Éthylphényl)dodécyl]oxy}-2-nitrobenzène [French] [ACD/IUPAC Name]
1-{[12-(4-Ethylphenyl)dodecyl]oxy}-2-nitrobenzol [German] [ACD/IUPAC Name]
155056-63-6 [RN]
Benzene, 1-[[12-(4-ethylphenyl)dodecyl]oxy]-2-nitro- [ACD/Index Name]
ETH 8045
MFCD00216702
[12-(4-ETHYLPHENYL)DODECYL]2-NITROPHENYLETHER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46092_FLUKA [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: 533.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 176.8±25.2 °C
Index of Refraction: 1.534
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 8.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1271487.00
ACD/LogD (pH 7.4): 8.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1271487.00
Polar Surface Area: 55 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 400.4±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) =  10.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-010  (Modified Grain method)
    Subcooled liquid VP: 2.62E-008 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):  2.819e-006
       log Kow used: 10.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2589e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-006  atm-m3/mole
   Group Method:   5.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.033E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.04  (KowWin est)
  Log Kaw used:  -3.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4878
   Biowin2 (Non-Linear Model)     :   0.1254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9122  (months      )
   Biowin4 (Primary Survey Model) :   3.0856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0064
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0007
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 13.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5866 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.466E+007
      Log Koc:  7.166 

 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 = 0.645 (BCF = 4.419)
       log Kow used: 10.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      24.27  hours   (1.011 days)
    Half-Life from Model Lake :      434.9  hours   (18.12 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.05            7.42         1000       
   Water     1.33            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 5.03e+003 hr

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