ChemSpider 2D Image | 4,4',5,5',6,6'-Hexamethoxy-2,2'-biphenyldicarbaldehyde | C20H22O8

4,4',5,5',6,6'-Hexamethoxy-2,2'-biphenyldicarbaldehyde

  • Molecular FormulaC20H22O8
  • Average mass390.384 Da
  • Monoisotopic mass390.131470 Da
  • ChemSpider ID413775

More details:

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

[1,1'-Biphenyl]-2,2'-dicarboxaldehyde, 4,4',5,5',6,6'-hexamethoxy- [ACD/Index Name]
4,4',5,5',6,6'-Hexamethoxy-2,2'-biphenyldicarbaldehyd [German] [ACD/IUPAC Name]
4,4',5,5',6,6'-Hexamethoxy-2,2'-biphenyldicarbaldehyde [ACD/IUPAC Name]
4,4',5,5',6,6'-Hexaméthoxy-2,2'-biphényldicarbaldéhyde [French] [ACD/IUPAC Name]
(±)-4,4',5,5',6,6'-hexamethoxy-1,1'-biphenyl-2,2'-dicarbaldehyde
2,2',3,3',4,4'-Tetramethoxy-6,6'-biphenyldialdehyde
4,4',5,5',6,6'-Hexamethoxy-[1,1'-biphenyl]-2,2'-dicarbaldehyde
65171-00-8 [RN]

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

AIDS070884 [DBID]
AIDS-070884 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 221.7±30.2 °C
Index of Refraction: 1.562
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.20
ACD/KOC (pH 5.5): 156.92
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.20
ACD/KOC (pH 7.4): 156.92
Polar Surface Area: 90 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 322.1±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  45.21
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-016  atm-m3/mole
   Group Method:   3.38E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.9224
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0324  (months      )
   Biowin4 (Primary Survey Model) :   4.1405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.5638
   Biowin6 (MITI Non-Linear Model):   0.9935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4810
 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):  2.2E-006 Pa (1.65E-008 mm Hg)
  Log Koa (Koawin est  ): 16.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  8.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.4059 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.396E+004
      Log Koc:  4.145 

 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 = 1.004 (BCF = 10.1)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.423E+005  hours   (1.426E+004 days)
    Half-Life from Model Lake : 3.734E+006  hours   (1.556E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0479          1.37         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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