ChemSpider 2D Image | 2-Allyloxybenzaldehyde | C10H10O2

2-Allyloxybenzaldehyde

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID91567

More details:

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

2-(Allyloxy)benzaldehyd [German] [ACD/IUPAC Name]
2-(Allyloxy)benzaldehyde [ACD/IUPAC Name]
2-(Allyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
2-(Prop-2-en-1-yloxy)benzaldehyde
2-(Prop-2-enyloxy)benzaldehyde
249-198-2 [EINECS]
28752-82-1 [RN]
2-Allyloxybenzaldehyde [ACD/IUPAC Name]
Benzaldehyde, 2-(2-propen-1-yloxy)- [ACD/Index Name]
Benzaldehyde, 2-(2-propenyloxy)-
More...

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

MFCD00014130 [DBID]
445509_ALDRICH [DBID]
AI3-05767 [DBID]
CCRIS 4693 [DBID]
NSC406724 [DBID]
ZINC01599402 [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: 273.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 121.6±13.9 °C
Index of Refraction: 1.548
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.37
ACD/KOC (pH 5.5): 419.31
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.37
ACD/KOC (pH 7.4): 419.31
Polar Surface Area: 26 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 153.2±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0161  (Modified Grain method)
    Subcooled liquid VP: 0.0192 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):  374.4
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   3.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.177E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0869
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8875  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9371
   Biowin6 (MITI Non-Linear Model):   0.9481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5604
 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):  2.56 Pa (0.0192 mm Hg)
  Log Koa (Koawin est  ): 7.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  2.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-005 
       Mackay model           :  9.37E-005 
       Octanol/air (Koa) model:  0.000201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9568 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.294 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.76
      Log Koc:  1.907 

 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 = 1.330 (BCF = 21.4)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      24.97  hours   (1.04 days)
    Half-Life from Model Lake :      379.2  hours   (15.8 days)

 Removal In Wastewater Treatment:
    Total removal:               5.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                1.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.459           3.82         1000       
   Water     25.5            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.224           3.24e+003    0          
     Persistence Time: 428 hr

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