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ChemSpider 2D Image | MFCD00266678 | C24H42O2

MFCD00266678

  • Molecular FormulaC24H42O2
  • Average mass362.589 Da
  • Monoisotopic mass362.318481 Da
  • ChemSpider ID3282031

More details:






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

2,3-Dimethyl-1,4-bis(octyloxy)benzene [ACD/IUPAC Name]
2,3-Diméthyl-1,4-bis(octyloxy)benzène [French] [ACD/IUPAC Name]
2,3-Dimethyl-1,4-bis(octyloxy)benzol [German] [ACD/IUPAC Name]
2,3-DIMETHYL-1,4-BIS-OCTYLOXY-BENZENE
Benzene, 2,3-dimethyl-1,4-bis(octyloxy)- [ACD/Index Name]
MFCD00266678
https://mcule.com/MCULE-3861704673

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

Density: 0.9±0.1 g/cm3
Boiling Point: 461.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 142.6±26.9 °C
Index of Refraction: 1.481
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 10.46
ACD/LogD (pH 5.5): 9.29
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2691962.25
ACD/LogD (pH 7.4): 9.29
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2691962.25
Polar Surface Area: 18 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 401.1±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) =  10.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 2.79E-006 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):  1.173e-005
       log Kow used: 10.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7127e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-003  atm-m3/mole
   Group Method:   4.66E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.654E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.12  (KowWin est)
  Log Kaw used:  -1.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1649
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8159
   Biowin6 (MITI Non-Linear Model):   0.8334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1730
 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):  0.000372 Pa (2.79E-006 mm Hg)
  Log Koa (Koawin est  ): 11.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00806 
       Octanol/air (Koa) model:  0.0655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7938 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.233E+006
      Log Koc:  6.091 

 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 = 0.529 (BCF = 3.381)
       log Kow used: 10.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.946  hours
    Half-Life from Model Lake :      180.9  hours   (7.537 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0386          2.68         1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

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