ChemSpider 2D Image | 3-Methyl-p-anisaldehyde | C9H10O2

3-Methyl-p-anisaldehyde

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID109581

More details:

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

251-177-8 [EINECS]
32723-67-4 [RN]
3-Methyl-p-anisaldehyde
4-Methoxy-3-methylbenzaldehyd [German] [ACD/IUPAC Name]
4-Methoxy-3-methylbenzaldehyde [ACD/IUPAC Name]
4-Méthoxy-3-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
4-Methoxy-m-tolualdehyde
Benzaldehyde, 4-methoxy-3-methyl- [ACD/Index Name]
[32723-67-4] [RN]
2-phenylthiazolidine-4-carboxylic acid
More...

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

MFCD00003375 [DBID]
152129_ALDRICH [DBID]
65780_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02140939 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 257.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 112.2±0.0 °C
Index of Refraction: 1.542
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.43
ACD/KOC (pH 5.5): 322.51
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.43
ACD/KOC (pH 7.4): 322.51
Polar Surface Area: 26 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 141.4±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) =  2.34
    Log Kow (Exper. database match) =  2.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0398  (Modified Grain method)
    BP  (exp database):  80-85 @ 1 mm Hg deg C
    Subcooled liquid VP: 0.0442 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):  943.8
       log Kow used: 2.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1018.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-007  atm-m3/mole
   Group Method:   2.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.333E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (exp database)
  Log Kaw used:  -4.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1473
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8363  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9385
   Biowin6 (MITI Non-Linear Model):   0.9500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3990
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.89 Pa (0.0442 mm Hg)
  Log Koa (Koawin est  ): 6.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-007 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  9.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5244 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.45
      Log Koc:  1.585 

 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 = 1.017 (BCF = 10.4)
       log Kow used: 2.23 (expkow database)

 Volatilization from Water:
    Henry LC:  2.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      30.54  hours   (1.272 days)
    Half-Life from Model Lake :      435.9  hours   (18.16 days)

 Removal In Wastewater Treatment:
    Total removal:               3.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.40  percent
    Total to Air:                1.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            9.68         1000       
   Water     28.8            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 410 hr

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