ChemSpider 2D Image | 3-(2-Furyl)benzaldehyde | C11H8O2

3-(2-Furyl)benzaldehyde

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID174585

More details:






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

3-(2-Furyl)benzaldehyd [German] [ACD/IUPAC Name]
3-(2-Furyl)benzaldehyde [ACD/IUPAC Name]
3-(2-Furyl)benzaldéhyde [French] [ACD/IUPAC Name]
3-Furan-2-yl-benzaldehyde
Benzaldehyde, 3-(2-furanyl)- [ACD/Index Name]
MFCD03990461 [MDL number]
[85553-52-2]
2-(3-Formylphenyl)furan
263349-18-4 [RN]
3-(Fur-2-yl)benzaldehyde
More...

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

BRN 0121129 [DBID]
CCRIS 4693 [DBID]
ZINC02522290 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-39706]
    • Safety:

      20/21/22 Novochemy [NC-39706]
      20/21/36/37/39 Novochemy [NC-39706]
      GHS07; GHS09 Novochemy [NC-39706]
      H332; H403 Novochemy [NC-39706]
      Harmful/Irritant/Store under Argon SynQuest 2H15-1-X1, 60394
      P309+P311; P211; P242 Novochemy [NC-39706]
      R52/53 Novochemy [NC-39706]
      Warning Novochemy [NC-39706]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 300.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 98.9±14.1 °C
Index of Refraction: 1.584
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.79
ACD/KOC (pH 5.5): 562.53
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.79
ACD/KOC (pH 7.4): 562.53
Polar Surface Area: 30 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 149.2±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00073  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  223.8
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  343.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.390E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9502
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6688
   Biowin6 (MITI Non-Linear Model):   0.7576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2906
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 7.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  4.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  0.000323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9544 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  669.1
      Log Koc:  2.826 

 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 = 1.490 (BCF = 30.89)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      747.2  hours   (31.13 days)
    Half-Life from Model Lake :       8261  hours   (344.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.59  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           2.88         1000       
   Water     25.9            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.322           3.24e+003    0          
     Persistence Time: 455 hr




                    

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