ChemSpider 2D Image | LSM-4563 | C21H22N2O3

LSM-4563

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID917410

More details:






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

(1-Amino-5-ethyl-8,8-dimethyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(1-Amino-5-ethyl-8,8-dimethyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(phenyl)methanone [ACD/IUPAC Name]
(1-Amino-5-éthyl-8,8-diméthyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
LSM-4563
Methanone, (1-amino-5-ethyl-8,9-dihydro-8,8-dimethyl-6H-furo(2,3-b)pyrano(4,3-d)pyridin-2-yl)phenyl-
Methanone, (1-amino-5-ethyl-8,9-dihydro-8,8-dimethyl-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)phenyl- [ACD/Index Name]
172985-18-1 [RN]
1-amino-5-ethyl-8,8-dimethyl(8,9-dihydro-6H-furano[2,3-b]pyrano[4,3-d]pyridin-2-yl) phenyl ketone
C21H22N2O3

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

BAS 04879398 [DBID]
ChemDiv3_003950 [DBID]
MLS000113758 [DBID]
SMR000109650 [DBID]
ZINC00784471 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 122.92
ACD/KOC (pH 5.5): 844.20
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.47
ACD/KOC (pH 7.4): 2036.09
Polar Surface Area: 78 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 289.1±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-010  (Modified Grain method)
    Subcooled liquid VP: 3.36E-008 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):  4.912
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  916.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.332E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0599
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9189  (months      )
   Biowin4 (Primary Survey Model) :   2.9162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4260
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1737
 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):  4.48E-006 Pa (3.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  1.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.7971 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.127E+004
      Log Koc:  4.710 

 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 = 1.253 (BCF = 17.93)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.718E+011  hours   (3.216E+010 days)
    Half-Life from Model Lake :  8.42E+012  hours   (3.508E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.56e-007       1.21         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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