PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | AB2990000 | C8H8O2

AB2990000

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID67586

More details:






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

218-329-5 [EINECS]
2-Phenoxyacetaldehyde
AB2990000
Acetaldehyde, 2-phenoxy- [ACD/Index Name]
MFCD00134414 [MDL number]
Phenoxyacetaldehyd [German] [ACD/IUPAC Name]
Phenoxyacetaldehyde [ACD/IUPAC Name]
Phénoxyacétaldéhyde [French] [ACD/IUPAC Name]
[2120-70-9]
2120-70-9 [RN]
More...

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

BRN 0970857 [DBID]
NSC 49355 [DBID]
NSC49355 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 92.4±13.4 °C
Index of Refraction: 1.505
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.25
ACD/KOC (pH 5.5): 157.63
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.25
ACD/KOC (pH 7.4): 157.63
Polar Surface Area: 26 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 127.3±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.121  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.048e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8535.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-006  atm-m3/mole
   Group Method:   1.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.068E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -4.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2274
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0042
   Biowin6 (MITI Non-Linear Model):   0.9757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9037
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 5.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  3.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8501 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.28
      Log Koc:  1.403 

 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 = 0.128 (BCF = 1.343)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      329.6  hours   (13.73 days)
    Half-Life from Model Lake :       3694  hours   (153.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.428           3.03         1000       
   Water     43.5            360          1000       
   Soil      56              720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 353 hr




                    

Click to predict properties on the Chemicalize site






Advertisement