ChemSpider 2D Image | Ethyl 1-amino-5-isopropyl-7,8-dihydro-6H-cyclopenta[d]furo[2,3-b]pyridine-2-carboxylate | C16H20N2O3

Ethyl 1-amino-5-isopropyl-7,8-dihydro-6H-cyclopenta[d]furo[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID579658

More details:






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

1-Amino-5-isopropyl-7,8-dihydro-6H-cyclopenta[d]furo[2,3-b]pyridine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
6H-Cyclopenta[d]furo[2,3-b]pyridine-2-carboxylic acid, 1-amino-7,8-dihydro-5-(1-methylethyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-amino-5-isopropyl-7,8-dihydro-6H-cyclopenta[d]furo[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Ethyl-1-amino-5-isopropyl-7,8-dihydro-6H-cyclopenta[d]furo[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
1-Amino-5-isopropyl-7,8-dihydro-6H-3-oxa-4-aza-as-indacene-2-carboxylic acid ethyl ester
896821-00-4 [RN]
C16H20N2O3
ethyl 1-amino-5-(propan-2-yl)-7,8-dihydro-6H-cyclopenta[d]furo[2,3-b]pyridine-2-carboxylate

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

MLS000084022 [DBID]
SMR000047591 [DBID]
ZINC02208722 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.3±27.3 °C
Index of Refraction: 1.609
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 29.51
ACD/KOC (pH 5.5): 206.64
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 253.98
ACD/KOC (pH 7.4): 1778.31
Polar Surface Area: 78 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 235.4±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-006 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):  12.01
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1497.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -9.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7147
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0104
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0724
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3111 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.503E+004
      Log Koc:  4.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.074 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.452E+008  hours   (1.438E+007 days)
    Half-Life from Model Lake : 3.766E+009  hours   (1.569E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       2.72e-005       1.24         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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