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Search term: MF = 'C_{24}H_{27}N_{3}O_{4}'

ChemSpider 2D Image | Ethyl 6-amino-5-cyano-2,4',4',6',9'-pentamethyl-2'-oxo-5',6'-dihydro-4'H-spiro[pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate | C24H27N3O4

Ethyl 6-amino-5-cyano-2,4',4',6',9'-pentamethyl-2'-oxo-5',6'-dihydro-4'H-spiro[pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2225480

More details:






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

Ethyl 6-amino-5-cyano-2,4',4',6',9'-pentamethyl-2'-oxo-5',6'-dihydro-4'H-spiro[pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate [ACD/IUPAC Name]
Spiro[4H-pyran-4,1'(2'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-3-carboxylic acid, 6-amino-5-cyano-5',6'-dihydro-2,4',4',6',9'-pentamethyl-2'-oxo-, ethyl ester [ACD/Index Name]
669748-76-9 [RN]
c24h27n3o4
ethyl 2-amino-3-cyano-4',4',6,6',9'-pentamethyl-2'-oxo-2',4',5',6'-tetrahydrospiro[pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-5-carboxylate

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

A3587/0152158 [DBID]
BAS 07529232 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 336.0±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 811.00
ACD/KOC (pH 5.5): 4205.40
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 811.47
ACD/KOC (pH 7.4): 4207.81
Polar Surface Area: 106 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 323.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-013  (Modified Grain method)
    Subcooled liquid VP: 2.45E-010 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):  4.145
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2801.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -13.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2895
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4442
 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):  3.27E-008 Pa (2.45E-010 mm Hg)
  Log Koa (Koawin est  ): 16.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.8 
       Octanol/air (Koa) model:  4.79E+003 
   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 = 123.0898 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 Hrs
   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    :  1655
      Log Koc:  3.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.527 (BCF = 33.64)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+012  hours   (5.147E+010 days)
    Half-Life from Model Lake : 1.348E+013  hours   (5.615E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.32e-005       1.92         1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.14e+003 hr




                    

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