ChemSpider 2D Image | 2-Amino-7-hydroxy-4',4',6',8',9'-pentamethyl-2'-oxo-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile | C25H23N3O3

2-Amino-7-hydroxy-4',4',6',8',9'-pentamethyl-2'-oxo-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile

  • Molecular FormulaC25H23N3O3
  • Average mass413.468 Da
  • Monoisotopic mass413.173950 Da
  • ChemSpider ID2250823

More details:

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

2-Amino-7-hydroxy-4',4',6',8',9'-pentamethyl-2'-oxo-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,1'(2'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile, 2-amino-7-hydroxy-4',4',6',8',9'-pentamethyl-2'-oxo- [ACD/Index Name]
2-amino-7-hydroxy-4',4',6',8',9'-pentamethyl-2'-oxo-2',4'-dihydrospiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile
2-amino-7-hydroxy-4',4',6',8',9'-pentamethyl-2'-oxospiro(chromene-4,1'-pyrrolo[3,2,1-ij]quinoline)-3-carbonitrile
832687-99-7 [RN]
AC1MG0PI
AGN-PC-0K2OGU
CHEMBL1540435
cid_2978717
MLS003907518
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000531760 [DBID]
SMR000136738 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 718.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.7±3.0 kJ/mol
    Flash Point: 388.3±32.9 °C
    Index of Refraction: 1.716
    Molar Refractivity: 115.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 15.48
    ACD/KOC (pH 5.5): 80.06
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 347.78
    ACD/KOC (pH 7.4): 1798.37
    Polar Surface Area: 100 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 74.7±5.0 dyne/cm
    Molar Volume: 293.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  11.32
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -16.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2109
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5976  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2315
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4017
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 19.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  1.16E+007 
   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 = 319.3426 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.116 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.693749 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.009 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.439E+005
      Log Koc:  5.158 

 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 = 1.702 (BCF = 50.31)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+015  hours   (7.252E+013 days)
    Half-Life from Model Lake : 1.899E+016  hours   (7.912E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.18e-006       0.574        1000       
   Water     6.15            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.236           3.89e+004    0          
     Persistence Time: 6.82e+003 hr

    Click to predict properties on the Chemicalize site


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