ChemSpider 2D Image | 2-{[Bis(2-hydroxyethyl)amino]methyl}-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C22H29N3O3

2-{[Bis(2-hydroxyethyl)amino]methyl}-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC22H29N3O3
  • Average mass383.484 Da
  • Monoisotopic mass383.220886 Da
  • ChemSpider ID571727

More details:

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

2-{[Bis(2-hydroxyethyl)amino]methyl}-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
2-{[bis(2-hydroxyethyl)amino]methyl}-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
2-{[bis(2-hydroxyethyl)amino]methyl}-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(3H)-one
Spiro[benzo[h]quinazoline-5(1H),1'-cyclohexan]-4(6H)-one, 2-[[bis(2-hydroxyethyl)amino]methyl]- [ACD/Index Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-[[bis(2-hydroxyethyl)amino]methyl]-
2-[[bis(2-hydroxyethyl)amino]methyl]spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
2-{[bis(2-hydroxyethyl)amino]methyl}spiro[3,5,6-trihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
330997-88-1 [RN]

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

AG-690/10484002 [DBID]
MLS000079237 [DBID]
SMR000034330 [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: 617.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 327.4±34.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 106.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 111.43
    ACD/KOC (pH 5.5): 800.84
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 253.18
    ACD/KOC (pH 7.4): 1819.54
    Polar Surface Area: 85 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 290.0±7.0 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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-019  (Modified Grain method)
    Subcooled liquid VP: 7.22E-016 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):  35.09
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6225.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -17.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5479
   Biowin2 (Non-Linear Model)     :   0.0274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1299  (months      )
   Biowin4 (Primary Survey Model) :   3.0434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1992
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2811
 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):  9.63E-014 Pa (7.22E-016 mm Hg)
  Log Koa (Koawin est  ): 20.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+007 
       Octanol/air (Koa) model:  2.59E+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 = 205.2430 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.697E+004
      Log Koc:  4.230 

 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 = 0.492 (BCF = 3.103)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+016  hours   (8.381E+014 days)
    Half-Life from Model Lake : 2.194E+017  hours   (9.143E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000841        1.14         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement