ChemSpider 2D Image | 3-(2-Hydroxy-ethoxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one | C15H16O4

3-(2-Hydroxy-ethoxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one

  • Molecular FormulaC15H16O4
  • Average mass260.285 Da
  • Monoisotopic mass260.104858 Da
  • ChemSpider ID1668562

More details:

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

3-(2-Hydroxyethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-(2-Hydroxyethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-(2-Hydroxyéthoxy)-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3-(2-Hydroxy-ethoxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-3-(2-hydroxyethoxy)- [ACD/Index Name]
3-(2-hydroxyethoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
3-(2-hydroxyethoxy)-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
3-(2-hydroxyethoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-(2-HYDROXYETHOXY)-7,8,9,10-TETRAHYDROBENZO[C]ISOCHROMEN-6-ONE
328021-97-2 [RN]
More...

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

AG-690/13702232 [DBID]
BAS 01152580 [DBID]
BIM-0037984.P001 [DBID]
CBMicro_038071 [DBID]
EU-0076212 [DBID]
ZINC02878919 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 488.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 187.5±22.2 °C
Index of Refraction: 1.608
Molar Refractivity: 68.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.72
ACD/KOC (pH 5.5): 855.99
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.72
ACD/KOC (pH 7.4): 855.99
Polar Surface Area: 56 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 199.3±5.0 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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.82E-008 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):  815.8
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  464.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.870E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0884
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8660  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8403
   Biowin6 (MITI Non-Linear Model):   0.8754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6044
 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):  3.76E-006 Pa (2.82E-008 mm Hg)
  Log Koa (Koawin est  ): 11.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.0274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1431 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.34
      Log Koc:  1.916 

 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 = 0.377 (BCF = 2.38)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+007  hours   (1.033E+006 days)
    Half-Life from Model Lake : 2.705E+008  hours   (1.127E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00254         0.0254       1000       
   Water     28.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 453 hr

Click to predict properties on the Chemicalize site


Advertisement