ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl 4-[(diaminomethylene)amino]benzoate | C18H15N3O4

4-Methyl-2-oxo-2H-chromen-7-yl 4-[(diaminomethylene)amino]benzoate

  • Molecular FormulaC18H15N3O4
  • Average mass337.329 Da
  • Monoisotopic mass337.106262 Da
  • ChemSpider ID118521

More details:

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

4-[(Diaminométhylène)amino]benzoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl 4-[(diaminomethylene)amino]benzoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-4-[(diaminomethylen)amino]benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-[(diaminomethylene)amino]-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(4-METHYL-2-OXOCHROMEN-7-YL) 4-CARBAMIMIDAMIDOBENZOATE
4-Methylumbelliferylguanidinobenzoate
57817-70-6 [RN]
Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.5±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.40
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 14.30
Polar Surface Area: 117 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 241.7±7.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-011  (Modified Grain method)
    Subcooled liquid VP: 9.92E-009 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):  788.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2787e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.514E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9353
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4602
   Biowin6 (MITI Non-Linear Model):   0.1928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  1.32E-006 Pa (9.92E-009 mm Hg)
  Log Koa (Koawin est  ): 16.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  2.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6198 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.697 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.243E+004
      Log Koc:  4.095 

 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 = 1.085 (BCF = 12.15)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+013  hours   (7.215E+011 days)
    Half-Life from Model Lake : 1.889E+014  hours   (7.871E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       7.05e-008       1.26         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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