ChemSpider 2D Image | 4-Methoxy-1-naphthaldehyde | C12H10O2

4-Methoxy-1-naphthaldehyde

  • Molecular FormulaC12H10O2
  • Average mass186.207 Da
  • Monoisotopic mass186.068085 Da
  • ChemSpider ID76852

More details:

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

15971-29-6 [RN]
1-Naphthalenecarboxaldehyde, 4-methoxy- [ACD/Index Name]
240-109-2 [EINECS]
4-Méthoxy-1-naphtaldéhyde [French] [ACD/IUPAC Name]
4-Methoxy-1-naphthaldehyd [German] [ACD/IUPAC Name]
4-Methoxy-1-naphthaldehyde [ACD/IUPAC Name]
4-methoxynaphthalene-1-carbaldehyde
[15971-29-6] [RN]
1-Naphthaldehyde, 4-methoxy-
4-Methoxy-1-naphthalaldehyde
More...

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

MFCD00004006 [DBID]
103241_ALDRICH [DBID]
NSC97025 [DBID]
ZINC00119253 [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: 321.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 172.7±13.9 °C
Index of Refraction: 1.642
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.83
ACD/KOC (pH 5.5): 939.03
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.83
ACD/KOC (pH 7.4): 939.03
Polar Surface Area: 26 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 159.2±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00054  (Modified Grain method)
    MP  (exp database):  34.8 deg C
    Subcooled liquid VP: 0.000661 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):  150.1
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-008  atm-m3/mole
   Group Method:   1.58E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.815E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -5.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0754
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8145
   Biowin6 (MITI Non-Linear Model):   0.8762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4845
 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):  0.0881 Pa (0.000661 mm Hg)
  Log Koa (Koawin est  ): 8.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  7.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  0.00575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9737 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.1
      Log Koc:  2.430 

 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 = 1.585 (BCF = 38.43)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      507.1  hours   (21.13 days)
    Half-Life from Model Lake :       5646  hours   (235.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.548           5.71         1000       
   Water     25.4            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.401           3.24e+003    0          
     Persistence Time: 460 hr

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