ChemSpider 2D Image | 3-(3-Cyclohexylamino-propyl)-2-methyl-3H-benzo[g]quinazolin-4-one | C22H27N3O

3-(3-Cyclohexylamino-propyl)-2-methyl-3H-benzo[g]quinazolin-4-one

  • Molecular FormulaC22H27N3O
  • Average mass349.469 Da
  • Monoisotopic mass349.215424 Da
  • ChemSpider ID1295880

More details:






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

3-(3-Cyclohexylamino-propyl)-2-methyl-3H-benzo[g]quinazolin-4-one
3-[3-(Cyclohexylamino)propyl]-2-methylbenzo[g]chinazolin-4(3H)-on [German] [ACD/IUPAC Name]
3-[3-(Cyclohexylamino)propyl]-2-methylbenzo[g]quinazolin-4(3H)-one [ACD/IUPAC Name]
3-[3-(Cyclohexylamino)propyl]-2-méthylbenzo[g]quinazolin-4(3H)-one [French] [ACD/IUPAC Name]
Benzo[g]quinazolin-4(3H)-one, 3-[3-(cyclohexylamino)propyl]-2-methyl- [ACD/Index Name]
3-[3-(cyclohexylamino)propyl]-2-methyl-3-hydrobenzo[g]quinazolin-4-one
3-[3-(cyclohexylamino)propyl]-2-methylbenzo[g]quinazolin-4-one
318258-49-0 [RN]
c22h27n3o
MFCD00740583

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

BAS 09669208 [DBID]
TimTec1_003506 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±30.7 °C
Index of Refraction: 1.642
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 45 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 289.2±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-011  (Modified Grain method)
    Subcooled liquid VP: 8.05E-009 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):  0.1507
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -11.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9451
   Biowin2 (Non-Linear Model)     :   0.8638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1414
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6893
 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):  1.07E-006 Pa (8.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  2.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4619 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.827E+004
      Log Koc:  4.992 

 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 = 3.463 (BCF = 2904)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+010  hours   (6.065E+008 days)
    Half-Life from Model Lake : 1.588E+011  hours   (6.616E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       6.29e-005       1.83         1000       
   Water     5.94            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  31.9            8.1e+003     0          
     Persistence Time: 2.64e+003 hr




                    

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