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Search term: MF = 'C_{25}H_{40}N_{2}O_{2}'
ChemSpider 2D Image | 2-(1-Hydroxyheptadecyl)-4(1H)-quinazolinone | C25H40N2O2

2-(1-Hydroxyheptadecyl)-4(1H)-quinazolinone

  • Molecular FormulaC25H40N2O2
  • Average mass400.597 Da
  • Monoisotopic mass400.308990 Da
  • ChemSpider ID10602467

More details:

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

2-(1-Hydroxyheptadecyl)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(1-Hydroxyheptadecyl)-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(1-Hydroxyheptadécyl)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(1-Hydroxyheptadecyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-(1-hydroxyheptadecyl)- [ACD/Index Name]
917764-60-4 [RN]
2-(1-Hydroxyheptadecyl)quinazolin-4(1H)-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.544
Molar Refractivity: 120.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 391047.38
ACD/KOC (pH 5.5): 349920.31
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 392443.97
ACD/KOC (pH 7.4): 351170.03
Polar Surface Area: 62 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 380.9±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) =  8.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-017  (Modified Grain method)
    Subcooled liquid VP: 9.28E-015 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):  0.0002123
       log Kow used: 8.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.824E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.38  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0341
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.4239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1541
 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):  1.24E-012 Pa (9.28E-015 mm Hg)
  Log Koa (Koawin est  ): 18.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+006 
       Octanol/air (Koa) model:  8.73E+005 
   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 =  38.1303 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.191E+005
      Log Koc:  5.341 

 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 = 0.771 (BCF = 5.906)
       log Kow used: 8.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.102E+008  hours   (2.959E+007 days)
    Half-Life from Model Lake : 7.748E+009  hours   (3.228E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0706          6.73         1000       
   Water     1.83            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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