ChemSpider 2D Image | 4-[2-Amino-3-cyano-7-(2-furyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl]phenyl 4-morpholinecarboxylate | C25H23N3O6

4-[2-Amino-3-cyano-7-(2-furyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl]phenyl 4-morpholinecarboxylate

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID3108132

More details:






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

4-[2-Amino-3-cyan-7-(2-furyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl]phenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-[2-Amino-3-cyano-7-(2-furyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl]phenyl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-[2-Amino-3-cyano-7-(2-furyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl]phenyl morpholine-4-carboxylate
4-Morpholinecarboxylate de 4-[2-amino-3-cyano-7-(2-furyl)-5-oxo-5,6,7,8-tétrahydro-4H-chromén-4-yl]phényle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 4-[2-amino-3-cyano-7-(2-furanyl)-5,6,7,8-tetrahydro-5-oxo-4H-1-benzopyran-4-yl]phenyl ester [ACD/Index Name]
4-(2-amino-3-cyano-7-(2-furyl)-5-oxo-4H-6,7,8-trihydrochromen-4-yl)phenyl morpholine-4-carboxylate
4-[2-amino-3-cyano-7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl]phenyl morpholine-4-carboxylate
Morpholine-4-carboxylic acid 4-(2-amino-3-cyano-7-furan-2-yl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-phenyl ester

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

A2584/0110119 [DBID]
ChemDiv1_018071 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 721.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.3±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.30
ACD/KOC (pH 5.5): 408.81
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.44
ACD/KOC (pH 7.4): 410.67
Polar Surface Area: 128 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 322.6±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-014  (Modified Grain method)
    Subcooled liquid VP: 3.37E-011 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):  1.472
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -19.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4494
   Biowin2 (Non-Linear Model)     :   0.0740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5804
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5621
 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):  4.49E-009 Pa (3.37E-011 mm Hg)
  Log Koa (Koawin est  ): 21.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  668 
       Octanol/air (Koa) model:  4.76E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.6401 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1225
      Log Koc:  3.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.469E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.915E+007  years  
  Kb Half-Life at pH 7: 4.915E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.705 (BCF = 5.065)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.51E+018  hours   (6.291E+016 days)
    Half-Life from Model Lake : 1.647E+019  hours   (6.863E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.14e-010       1.46         1000       
   Water     28.4            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.58e+003 hr




                    

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