ChemSpider 2D Image | 4-Amyloxybenzaldehyde | C12H16O2

4-Amyloxybenzaldehyde

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID72108

More details:

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

4-(Pentyloxy)benzaldehyd [German] [ACD/IUPAC Name]
4-(Pentyloxy)benzaldehyde [ACD/IUPAC Name]
4-(Pentyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
4-Amyloxybenzaldehyde
4-Pentoxybenzaldehyde
4-pentyloxybenzaldehyde
5736-91-4 [RN]
Benzaldehyde, 4- (pentyloxy)-
Benzaldehyde, 4-(pentyloxy)- [ACD/Index Name]
Benzaldehyde, p-(pentyloxy)-
More...

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

MFCD00014135 [DBID]
AI3-05786 [DBID]
CCRIS 4693 [DBID]
MFCD00016615 [DBID]
NSC 69105 [DBID]
NSC69105 [DBID]
ZINC01695467 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 303.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 129.0±13.9 °C
Index of Refraction: 1.521
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.65
ACD/KOC (pH 5.5): 2382.85
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.65
ACD/KOC (pH 7.4): 2382.85
Polar Surface Area: 26 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 191.1±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00174  (Modified Grain method)
    Subcooled liquid VP: 0.00331 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):  29.72
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-006  atm-m3/mole
   Group Method:   8.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -3.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1810
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0368  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9777
   Biowin6 (MITI Non-Linear Model):   0.9630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4616
 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):  0.441 Pa (0.00331 mm Hg)
  Log Koa (Koawin est  ): 7.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-006 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000245 
       Mackay model           :  0.000544 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7172 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000394 (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 = 2.192 (BCF = 155.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.77  hours
    Half-Life from Model Lake :      233.7  hours   (9.739 days)

 Removal In Wastewater Treatment:
    Total removal:              23.49  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.81  percent
    Total to Air:                3.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.792           6.81         1000       
   Water     20.9            360          1000       
   Soil      76.7            720          1000       
   Sediment  1.59            3.24e+003    0          
     Persistence Time: 447 hr

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