ChemSpider 2D Image | MFCD02055706 | C17H18O3

MFCD02055706

  • Molecular FormulaC17H18O3
  • Average mass270.323 Da
  • Monoisotopic mass270.125580 Da
  • ChemSpider ID513655

More details:

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

3-((2,3-Dimethylphenoxy)methyl)-4-methoxybenzaldehyde
3-(2,3-Dimethyl-phenoxymethyl)-4-methoxy-benzaldehyde
3-[(2,3-Dimethylphenoxy)methyl]-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-[(2,3-Dimethylphenoxy)methyl]-4-methoxybenzaldehyde [ACD/IUPAC Name]
3-[(2,3-Diméthylphénoxy)méthyl]-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
438530-90-6 [RN]
Benzaldehyde, 3-[(2,3-dimethylphenoxy)methyl]-4-methoxy- [ACD/Index Name]
Benzaldehyde, 4-methoxy-3-(2,3-dimethylphenoxymethyl)-
MFCD02055706
3-(2,3-Dimethylphenoxymethyl)-4-methoxy
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15433676 [DBID]
BAS 02556691 [DBID]
CCRIS 4693 [DBID]
ZINC00349893 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 202.6±15.1 °C
Index of Refraction: 1.579
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1127.74
ACD/KOC (pH 5.5): 5325.62
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1127.74
ACD/KOC (pH 7.4): 5325.62
Polar Surface Area: 36 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 242.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 2.24E-005 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):  1.853
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-009  atm-m3/mole
   Group Method:   2.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.686E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -6.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2766
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7867
   Biowin6 (MITI Non-Linear Model):   0.7926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0884
 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):  0.00299 Pa (2.24E-005 mm Hg)
  Log Koa (Koawin est  ): 11.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.0608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.035 
       Mackay model           :  0.0744 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1221 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1858
      Log Koc:  3.269 

 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 = 2.899 (BCF = 793)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3515  hours   (146.5 days)
    Half-Life from Model Lake : 3.848E+004  hours   (1603 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0897          2.54         1000       
   Water     14              900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  15.5            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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