ChemSpider 2D Image | 4049 | C18H20N2O6

4049

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID10607854
  • Double-bond stereo - Double-bond stereo


More details:






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

14414-32-5 [RN]
238-390-1 [EINECS]
3,5-Dimethoxy-4-hydroxybenzaldehyde
4,4'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]bis(2,6-dimethoxyphenol) [German] [ACD/IUPAC Name]
4,4'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(2,6-dimethoxyphenol) [ACD/IUPAC Name]
4,4'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]bis(2,6-diméthoxyphénol) [French] [ACD/IUPAC Name]
4,4'-[(1E,2E)-Hydrazine-1,2-diylidenedi(E)methylylidene]bis(2,6-dimethoxyphenol)
4049
4-Hydroxy-3,5-dimethoxybenzaldehyde azine
4-Hydroxy-3,5-dimethoxybenzenealdehydeazine
More...

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

MFCD00006943 [DBID]
S7896_SIGMA [DBID]
W404901_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 60.13
ACD/KOC (pH 5.5): 636.70
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.79
ACD/KOC (pH 7.4): 664.78
Polar Surface Area: 102 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 291.8±7.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  21.06
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -15.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3352
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5644
   Biowin6 (MITI Non-Linear Model):   0.3712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0758
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  7.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4784 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.001E+006
      Log Koc:  6.001 

 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 = 1.469 (BCF = 29.45)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+014  hours   (9.063E+012 days)
    Half-Life from Model Lake : 2.373E+015  hours   (9.887E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       4.82e-008       1.24         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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