ChemSpider 2D Image | 2-[(3-Hydroxypropyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C21H27N3O2

2-[(3-Hydroxypropyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID565478

More details:






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

2-[(3-Hydroxypropyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-[(3-hydroxypropyl)amino]-3-methyl- [ACD/Index Name]
2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
2-(3-hydroxypropylamino)-3-methyl-spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
2-[(3-hydroxypropyl)amino]-3-methylspiro[3,5,6-trihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
302801-08-7 [RN]
4'-[(3-hydroxypropyl)amino]-5'-methyl-3',5'-diazaspiro[cyclohexane-1,8'-tricyclo[8.4.0.02,7]tetradecane]-1'(14'),2'(7'),3',10',12'-pentaen-6'-one
C21H27N3O2

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

BAS 00690914 [DBID]
EU-0082328 [DBID]
MLS000029341 [DBID]
SMR000009432 [DBID]
ZINC02288942 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.1±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 201.55
ACD/KOC (pH 5.5): 1406.48
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.96
ACD/KOC (pH 7.4): 1981.51
Polar Surface Area: 65 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 275.8±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-013  (Modified Grain method)
    Subcooled liquid VP: 2.75E-011 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):  0.6364
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  868.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -16.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8189
   Biowin2 (Non-Linear Model)     :   0.6576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2368  (months      )
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2404
   Biowin6 (MITI Non-Linear Model):   0.0729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0384
 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):  3.67E-009 Pa (2.75E-011 mm Hg)
  Log Koa (Koawin est  ): 20.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  818 
       Octanol/air (Koa) model:  2.29E+008 
   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 = 130.6847 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 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    :  3.373E+004
      Log Koc:  4.528 

 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 = 2.227 (BCF = 168.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.408E+014  hours   (3.92E+013 days)
    Half-Life from Model Lake : 1.026E+016  hours   (4.276E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       2.41e-007       1.71         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr




                    

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