ChemSpider 2D Image | Cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate | C18H11NO4

Cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate

  • Molecular FormulaC18H11NO4
  • Average mass305.284 Da
  • Monoisotopic mass305.068817 Da
  • ChemSpider ID2095790

More details:

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

4-(4-Oxo-4H-chromén-2-yl)benzoate de cyanométhyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-oxo-4H-1-benzopyran-2-yl)-, cyanomethyl ester [ACD/Index Name]
Cyanmethyl-4-(4-oxo-4H-chromen-2-yl)benzoat [German] [ACD/IUPAC Name]
Cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate [ACD/IUPAC Name]
Cyanmethyl-4-(4-oxo-4H-chromen-2-yl)benzoat
F70

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

Maybridge3_002894 [DBID]
ZINC03138108 [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: 536.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 231.3±20.3 °C
Index of Refraction: 1.627
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.80
ACD/KOC (pH 5.5): 1120.65
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.80
ACD/KOC (pH 7.4): 1120.65
Polar Surface Area: 76 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 227.1±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  59.32
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2221
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6536
   Biowin6 (MITI Non-Linear Model):   0.4919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0169
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 9.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.00221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8944 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.8
      Log Koc:  2.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.486E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.291  hours  
  Kb Half-Life at pH 7:       1.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.281 (BCF = 1.911)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+006  hours   (6.681E+004 days)
    Half-Life from Model Lake : 1.749E+007  hours   (7.288E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00761         1.72         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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