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Search term: MF = 'C_{22}H_{32}N_{4}O_{4}'
ChemSpider 2D Image | N-[3-(2-Ethyl-1-piperidinyl)propyl]-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide | C22H32N4O4

N-[3-(2-Ethyl-1-piperidinyl)propyl]-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide

  • Molecular FormulaC22H32N4O4
  • Average mass416.514 Da
  • Monoisotopic mass416.242371 Da
  • ChemSpider ID20232152

More details:

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

7-Quinazolinecarboxamide, N-[3-(2-ethyl-1-piperidinyl)propyl]-1,2,3,4-tetrahydro-3-(2-methoxyethyl)-2,4-dioxo- [ACD/Index Name]
N-[3-(2-Ethyl-1-piperidinyl)propyl]-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydro-7-chinazolincarboxamid [German] [ACD/IUPAC Name]
N-[3-(2-Ethyl-1-piperidinyl)propyl]-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide [ACD/IUPAC Name]
N-[3-(2-Éthyl-1-pipéridinyl)propyl]-3-(2-méthoxyéthyl)-2,4-dioxo-1,2,3,4-tétrahydro-7-quinazolinecarboxamide [French] [ACD/IUPAC Name]
N-(3-(2-ethylpiperidin-1-yl)propyl)-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.541
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.77
Polar Surface Area: 91 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 361.3±3.0 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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-016  (Modified Grain method)
    Subcooled liquid VP: 5.28E-013 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):  21.96
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -18.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2068
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9610  (months      )
   Biowin4 (Primary Survey Model) :   3.1545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0704
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7940
 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):  7.04E-011 Pa (5.28E-013 mm Hg)
  Log Koa (Koawin est  ): 21.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E+004 
       Octanol/air (Koa) model:  5.62E+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 = 170.4734 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 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    :  235.9
      Log Koc:  2.373 

 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 = 1.141 (BCF = 13.83)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.561E+017  hours   (1.9E+016 days)
    Half-Life from Model Lake : 4.975E+018  hours   (2.073E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       5.9e-008        1.51         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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