ChemSpider 2D Image | N-(4-Oxo-3(4H)-quinazolinyl)decanamide | C18H25N3O2

N-(4-Oxo-3(4H)-quinazolinyl)decanamide

  • Molecular FormulaC18H25N3O2
  • Average mass315.410 Da
  • Monoisotopic mass315.194672 Da
  • ChemSpider ID1316536

More details:






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

Decanamide, N-(4-oxo-3(4H)-quinazolinyl)- [ACD/Index Name]
N-(4-Oxo-3(4H)-chinazolinyl)decanamid [German] [ACD/IUPAC Name]
N-(4-Oxo-3(4H)-quinazolinyl)decanamide [ACD/IUPAC Name]
N-(4-Oxo-3(4H)-quinazolinyl)décanamide [French] [ACD/IUPAC Name]
N-(4-Oxoquinazolin-3(4H)-yl)decanamide
326019-34-5 [RN]
AC1LV5SF
AGN-PC-0K7JSN
Benzoic acid, 4-(aminomethyl)- (9CI)
CHEMBL1385269
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01023329 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.573
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 814.45
ACD/KOC (pH 5.5): 3763.85
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1204.87
ACD/KOC (pH 7.4): 5568.17
Polar Surface Area: 62 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 279.2±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-011  (Modified Grain method)
    Subcooled liquid VP: 8.3E-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):  30.04
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -8.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7058
   Biowin2 (Non-Linear Model)     :   0.5923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1582
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3044
 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):  1.11E-006 Pa (8.3E-009 mm Hg)
  Log Koa (Koawin est  ): 11.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  0.0708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2963 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.965 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    :  2.842E+004
      Log Koc:  4.454 

 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 = 1.573 (BCF = 37.41)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+007  hours   (5.731E+005 days)
    Half-Life from Model Lake :   1.5E+008  hours   (6.252E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.139           5.93         1000       
   Water     19.1            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.29            3.24e+003    0          
     Persistence Time: 662 hr




                    

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