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Search term: MF = 'C_{23}H_{25}ClN_{2}O_{3}'
ChemSpider 2D Image | (1-Amino-5-isobutyl-8,8-dimethyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(4-chlorophenyl)methanone | C23H25ClN2O3

(1-Amino-5-isobutyl-8,8-dimethyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(4-chlorophenyl)methanone

  • Molecular FormulaC23H25ClN2O3
  • Average mass412.909 Da
  • Monoisotopic mass412.155365 Da
  • ChemSpider ID1454565

More details:

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

(1-Amino-5-isobutyl-8,8-dimethyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(4-chlorophenyl)methanone [ACD/IUPAC Name]
(1-Amino-5-isobutyl-8,8-diméthyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(4-chlorophényl)méthanone [French] [ACD/IUPAC Name]
(1-Amino-5-isobutyl-8,8-dimethyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(4-chlorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [1-amino-8,9-dihydro-8,8-dimethyl-5-(2-methylpropyl)-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl](4-chlorophenyl)- [ACD/Index Name]
[1-amino-8,8-dimethyl-5-(2-methylpropyl)-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl](4-chlorophenyl)methanone
302901-55-9 [RN]

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

ZINC02256969 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 574.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.0±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 115.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2408.82
    ACD/KOC (pH 5.5): 8175.98
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3582.18
    ACD/KOC (pH 7.4): 12158.56
    Polar Surface Area: 78 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 334.4±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.09575
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -13.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2803
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5522  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6558  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6642
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9441
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 18.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  4.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.0384 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.368E+005
      Log Koc:  5.374 

 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 = 2.449 (BCF = 281.5)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.431E+011  hours   (2.68E+010 days)
    Half-Life from Model Lake : 7.016E+012  hours   (2.923E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       7.76e-007       1.19         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 9.98e+003 hr

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