ChemSpider 2D Image | 2-[4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenoxy]-N-phenylacetamide | C26H25N3O4

2-[4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenoxy]-N-phenylacetamide

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID2374025

More details:






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

2-[4-(2-Amino-3-cyan-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenoxy]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenoxy]-N-phenylacetamide [ACD/IUPAC Name]
2-[4-(2-Amino-3-cyano-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-4H-chromén-4-yl)phénoxy]-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4H-1-benzopyran-4-yl)phenoxy]-N-phenyl- [ACD/Index Name]
2-(4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenoxy)-N-phenylacetamide
2-[4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-phenoxy]-N-phenyl-acetamide
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-phenylacetamide
2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]-N-phenylacetamide
332040-71-8 [RN]
AC1MJYGD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12243118 [DBID]
BAS 00851095 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 756.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 411.3±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.84
ACD/KOC (pH 5.5): 1307.02
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.84
ACD/KOC (pH 7.4): 1315.19
Polar Surface Area: 114 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 337.8±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-015  (Modified Grain method)
    Subcooled liquid VP: 1.86E-012 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):  0.1
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -18.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9574
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6020  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0775  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0979
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5734
 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):  2.48E-010 Pa (1.86E-012 mm Hg)
  Log Koa (Koawin est  ): 21.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+004 
       Octanol/air (Koa) model:  1.76E+009 
   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 =  34.3970 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.445E+004
      Log Koc:  4.736 

 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 = 1.860 (BCF = 72.42)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+017  hours   (7.206E+015 days)
    Half-Life from Model Lake : 1.887E+018  hours   (7.861E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.34e-008       7.46         1000       
   Water     5.31            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr




                    

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