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 | 1-(2H-Chromen-3-yl)ethanone | C11H10O2

1-(2H-Chromen-3-yl)ethanone

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID36617

More details:






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

1-(2H-Chromen-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(2H-Chromen-3-yl)ethanone [ACD/IUPAC Name]
1-(2H-Chromén-3-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2H-1-benzopyran-3-yl)- [ACD/Index Name]
[51593-70-5]
1-(2H-1-Benzopyran-3-yl)ethanone
1-(2H-chromen-3-yl)ethan-1-one
2H-1-Benzopyran, 3-acetyl-
2H-1-Benzopyran-3-yl methyl ketone
3-ACETYL-2H-CHROME
More...

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

BRN 1682021 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 317.2±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 151.1±21.2 °C
Index of Refraction: 1.565
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.10
ACD/KOC (pH 5.5): 462.31
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.10
ACD/KOC (pH 7.4): 462.31
Polar Surface Area: 26 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 149.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00241  (Modified Grain method)
    Subcooled liquid VP: 0.00615 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):  1018
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-008  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.426E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -5.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8034
   Biowin2 (Non-Linear Model)     :   0.9114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5661
   Biowin6 (MITI Non-Linear Model):   0.6030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0326
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.82 Pa (0.00615 mm Hg)
  Log Koa (Koawin est  ): 7.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-006 
       Octanol/air (Koa) model:  1.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000293 
       Octanol/air (Koa) model:  0.00153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2266 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.855000 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.777 Min
   Fraction sorbed to airborne particulates (phi): 0.000212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.7
      Log Koc:  2.067 

 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 = 0.888 (BCF = 7.725)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2951  hours   (122.9 days)
    Half-Life from Model Lake :  3.23E+004  hours   (1346 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.035           0.573        1000       
   Water     30              900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 815 hr




                    

Click to predict properties on the Chemicalize site






Advertisement