ChemSpider 2D Image | 4-Hexoxybenzaldehyde | C13H18O2

4-Hexoxybenzaldehyde

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID72109

More details:






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

227-251-0 [EINECS]
4-(Hexyloxy)benzaldehyd [German] [ACD/IUPAC Name]
4-(Hexyloxy)benzaldehyde [ACD/IUPAC Name]
4-(Hexyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
4-Hexoxybenzaldehyde
4-HEXYLOXYBENZALDEHYDE
5736-94-7 [RN]
Benzaldehyde, 4- (hexyloxy)-
Benzaldehyde, 4-(hexyloxy)- [ACD/Index Name]
BENZALDEHYDE, P-(HEXYLOXY)-
More...

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

MFCD00016615 [DBID]
449067_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 508752 [DBID]
NSC508752 [DBID]
ZINC01603199 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 134.0±13.9 °C
Index of Refraction: 1.517
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 954.28
ACD/KOC (pH 5.5): 4725.56
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 954.28
ACD/KOC (pH 7.4): 4725.56
Polar Surface Area: 26 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 207.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000632  (Modified Grain method)
    Subcooled liquid VP: 0.00151 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):  9.596
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-006  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -3.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1743
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0058  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0929  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9854
   Biowin6 (MITI Non-Linear Model):   0.9639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4876
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 8.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  3.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.0026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1303 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  496.3
      Log Koc:  2.696 

 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 = 2.570 (BCF = 371.4)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.302  hours
    Half-Life from Model Lake :        211  hours   (8.792 days)

 Removal In Wastewater Treatment:
    Total removal:              45.06  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    41.36  percent
    Total to Air:                3.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.77            6.56         1000       
   Water     19.3            360          1000       
   Soil      75.7            720          1000       
   Sediment  4.25            3.24e+003    0          
     Persistence Time: 456 hr




                    

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