ChemSpider 2D Image | 2-[(2-Hydroxyethyl)amino]-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C19H23N3O2

2-[(2-Hydroxyethyl)amino]-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID1459462

More details:

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

2-[(2-Hydroxyethyl)amino]-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
Spiro[benzo[h]quinazoline-5(1H),1'-cyclohexan]-4(6H)-one, 2-[(2-hydroxyethyl)amino]- [ACD/Index Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-[(2-hydroxyethyl)amino]-
2-(2-hydroxyethylamino)spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
300704-91-0 [RN]
4'-[(2-hydroxyethyl)amino]-3',5'-diazaspiro[cyclohexane-1,8'-tricyclo[8.4.0.02,7]tetradecane]-1'(14'),2'(7'),3',10',12'-pentaen-6'-one
AC1LZ6ZW
AC1Q7D5C
AC1Q7D5D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00608823 [DBID]
ChemDiv1_021154 [DBID]
MLS000099068 [DBID]
SMR000070071 [DBID]
ZINC02267710 [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: 540.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 280.4±32.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 91.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 235.67
    ACD/KOC (pH 5.5): 1736.60
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 235.69
    ACD/KOC (pH 7.4): 1736.70
    Polar Surface Area: 74 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 238.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-015  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  46.82
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -16.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6221
   Biowin2 (Non-Linear Model)     :   0.1624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1474
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4170
 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):  6.45E-011 Pa (4.84E-013 mm Hg)
  Log Koa (Koawin est  ): 19.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E+004 
       Octanol/air (Koa) model:  6.81E+006 
   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 = 176.7141 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 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    :  7.014E+004
      Log Koc:  4.846 

 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 = 0.696 (BCF = 4.964)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.621E+015  hours   (1.092E+014 days)
    Half-Life from Model Lake : 2.859E+016  hours   (1.191E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.01e-005       1.31         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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