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ChemSpider 2D Image | 7-amino-4-methylchromen-2-one | C10H9NO2

7-amino-4-methylchromen-2-one

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID83285

More details:






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

26093-31-2 [RN]
2H-1-Benzopyran-2-one, 7-amino-4-methyl- [ACD/Index Name]
7-Amino-4-methyl-2H-1-benzopyran-2-one
7-Amino-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Amino-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Amino-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-amino-4-methylchromen-2-one
7-Amino-4-methylcoumarin
7-Amino-4-methylcoumarin (AMC)
Coumarin, 7-amino-4-methyl-
More...

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

257370_SIAL [DBID]
A9891_SIGMA [DBID]
AH-034/06214034 [DBID]
AIDS124712 [DBID]
AIDS-124712 [DBID]
C01386 [DBID]
CCRIS 4961 [DBID]
EU-0033321 [DBID]
Maybridge1_002279 [DBID]
MLS000057660 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 378.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 216.9±24.0 °C
Index of Refraction: 1.627
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.12
ACD/KOC (pH 5.5): 127.27
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.12
ACD/KOC (pH 7.4): 127.30
Polar Surface Area: 52 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 137.4±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  6137
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4628.4 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 :   3.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.836E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -6.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6046
   Biowin2 (Non-Linear Model)     :   0.9366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8173  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4083
   Biowin6 (MITI Non-Linear Model):   0.2883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2907
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 7.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  2.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.00172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9268 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.38
      Log Koc:  1.815 

 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 = 0.180 (BCF = 1.514)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+005  hours   (8387 days)
    Half-Life from Model Lake : 2.196E+006  hours   (9.15E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0509          0.979        1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 488 hr




                    

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