ChemSpider 2D Image | 1-[1-(7-Chloro-3-ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)propyl]-3-(3-chlorophenyl)-1-propylurea | C23H26Cl2N4O2

1-[1-(7-Chloro-3-ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)propyl]-3-(3-chlorophenyl)-1-propylurea

  • Molecular FormulaC23H26Cl2N4O2
  • Average mass461.384 Da
  • Monoisotopic mass460.143280 Da
  • ChemSpider ID4398781

More details:

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

1-[1-(7-Chlor-3-ethyl-4-oxo-3,4-dihydro-2-chinazolinyl)propyl]-3-(3-chlorphenyl)-1-propylharnstoff [German] [ACD/IUPAC Name]
1-[1-(7-Chloro-3-ethyl-4-oxo-3,4-dihydro-2-quinazolinyl)propyl]-3-(3-chlorophenyl)-1-propylurea [ACD/IUPAC Name]
1-[1-(7-Chloro-3-éthyl-4-oxo-3,4-dihydro-2-quinazolinyl)propyl]-3-(3-chlorophényl)-1-propylurée [French] [ACD/IUPAC Name]
Urea, N-[1-(7-chloro-3-ethyl-3,4-dihydro-4-oxo-2-quinazolinyl)propyl]-N'-(3-chlorophenyl)-N-propyl- [ACD/Index Name]
3-[1-(7-CHLORO-3-ETHYL-4-OXOQUINAZOLIN-2-YL)PROPYL]-1-(3-CHLOROPHENYL)-3-PROPYLUREA
Bis(2-aminophenyl) Sulfide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4322.71
ACD/KOC (pH 5.5): 13933.48
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4322.92
ACD/KOC (pH 7.4): 13934.19
Polar Surface Area: 65 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 358.6±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.01009
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078453 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.863E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -14.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3270
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0516
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 20.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  1.4E+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 = 114.8984 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 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    :  2.066E+005
      Log Koc:  5.315 

 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 = 3.896 (BCF = 7864)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.152E+013  hours   (1.313E+012 days)
    Half-Life from Model Lake : 3.438E+014  hours   (1.433E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       2.41e-006       2.18         1000       
   Water     1.23            4.32e+003    1000       
   Soil      61.2            8.64e+003    1000       
   Sediment  37.6            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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