ChemSpider 2D Image | 1'-sec-Butyl-4-methyl-3,4-dihydro-1H,2'H-spiro[benzo[f]quinoline-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione | C21H23N3O3

1'-sec-Butyl-4-methyl-3,4-dihydro-1H,2'H-spiro[benzo[f]quinoline-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

  • Molecular FormulaC21H23N3O3
  • Average mass365.426 Da
  • Monoisotopic mass365.173950 Da
  • ChemSpider ID579934

More details:

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

1'-sec-Butyl-4-methyl-3,4-dihydro-1H,2'H-spiro[benzo[f]quinoline-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione [ACD/IUPAC Name]
3'-sec-Butyl-6'-hydroxy-4-methyl-3,4-dihydro-1H,2'H-spiro[benzo[f]quinoline-2,5'-pyrimidine]-2',4'(3'H)-dione
spiro[benzo[f]quinoline-2(1H),5'(2'H)-pyrimidine]-2',4'(3'H)-dione, 3,4-dihydro-6'-hydroxy-4-methyl-3'-(1-methylpropyl)-
Spiro[benzo[f]quinoline-2(1H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione, 3,4-dihydro-4-methyl-1'-(1-methylpropyl)- [ACD/Index Name]
1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione
3'-(butan-2-yl)-6'-hydroxy-4-methyl-3,4-dihydro-1H,2'H-spiro[benzo[f]quinoline-2,5'-pyrimidine]-2',4'(3'H)-dione
879445-18-8 [RN]
cid_666463

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

MLS000083552 [DBID]
SMR000047765 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 102.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 543.95
    ACD/KOC (pH 5.5): 3158.89
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 517.29
    ACD/KOC (pH 7.4): 3004.10
    Polar Surface Area: 70 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 277.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-016  (Modified Grain method)
    Subcooled liquid VP: 6.89E-013 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):  3.517
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.215E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -14.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2391
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8498  (months      )
   Biowin4 (Primary Survey Model) :   2.8105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3789
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7660
 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):  9.19E-011 Pa (6.89E-013 mm Hg)
  Log Koa (Koawin est  ): 18.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E+004 
       Octanol/air (Koa) model:  6.73E+005 
   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 = 252.0504 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.613E+004
      Log Koc:  4.558 

 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 = 2.142 (BCF = 138.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.561E+013  hours   (1.067E+012 days)
    Half-Life from Model Lake : 2.794E+014  hours   (1.164E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000578        1.02         1000       
   Water     9               1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.25            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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