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ChemSpider 2D Image | 3-(3-Amino-phenyl)-chromen-2-one | C15H11NO2

3-(3-Amino-phenyl)-chromen-2-one

  • Molecular FormulaC15H11NO2
  • Average mass237.253 Da
  • Monoisotopic mass237.078979 Da
  • ChemSpider ID629366

More details:






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

292644-31-6 [RN]
2H-1-Benzopyran-2-one, 3-(3-aminophenyl)- [ACD/Index Name]
3-(3-Aminophenyl)-2H-1-benzopyran-2-one
3-(3-Aminophenyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(3-Aminophenyl)-2H-chromen-2-one [ACD/IUPAC Name]
3-(3-Aminophényl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(3-Amino-phenyl)-chromen-2-one
MFCD01534547 [MDL number]
2H-1-BENZOPYRAN-2-ONE,3-(3-AMINOPHENYL)-
3-(3-aminophenyl)chromen-2-one
More...

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

AN-465/25028015 [DBID]
BAS 03847296 [DBID]
ZINC00122891 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 483.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 294.2±26.3 °C
Index of Refraction: 1.678
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.77
ACD/KOC (pH 5.5): 650.70
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.24
ACD/KOC (pH 7.4): 677.19
Polar Surface Area: 52 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 181.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-008  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  268.4
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5750
   Biowin2 (Non-Linear Model)     :   0.8596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2643
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1068
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 10.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.5 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5101 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1525
      Log Koc:  3.183 

 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 = 1.117 (BCF = 13.09)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.198E+006  hours   (3.416E+005 days)
    Half-Life from Model Lake : 8.944E+007  hours   (3.727E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00132         0.696        1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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