ChemSpider 2D Image | 1,1'-(1,5-Pentanediyl)bis(2,5-dimethoxy-4-methylbenzene) | C23H32O4

1,1'-(1,5-Pentanediyl)bis(2,5-dimethoxy-4-methylbenzene)

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID2096373

More details:

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

1,1'-(1,5-Pentandiyl)bis(2,5-dimethoxy-4-methylbenzol) [German] [ACD/IUPAC Name]
1,1'-(1,5-Pentanediyl)bis(2,5-dimethoxy-4-methylbenzene) [ACD/IUPAC Name]
1,1'-(1,5-Pentanediyl)bis(2,5-diméthoxy-4-méthylbenzène) [French] [ACD/IUPAC Name]
1-[5-(2,5-dimethoxy-4-methylphenyl)pentyl]-2,5-dimethoxy-4-methylbenzene
Benzene, 1,1'-(1,5-pentanediyl)bis[2,5-dimethoxy-4-methyl- [ACD/Index Name]

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

ZINC04343955 [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: 488.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 114.1±34.2 °C
Index of Refraction: 1.524
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15996.48
ACD/KOC (pH 5.5): 35549.05
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15996.48
ACD/KOC (pH 7.4): 35549.05
Polar Surface Area: 37 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 361.0±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  0.001376
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-008  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.771E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -6.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3165
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8441  (months      )
   Biowin4 (Primary Survey Model) :   3.3447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5391
   Biowin6 (MITI Non-Linear Model):   0.3262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0610
 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):  8.01E-005 Pa (6.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4504 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.847E+006
      Log Koc:  6.266 

 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 = 3.946 (BCF = 8830)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.283  hours
    Half-Life from Model Lake :      230.4  hours   (9.599 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.019           2            1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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