ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-2-({4-oxo-3-[3-(1-piperidinyl)propyl]-3,4-dihydro-2-quinazolinyl}sulfanyl)acetamide | C26H32N4O4S

N-(2,4-Dimethoxyphenyl)-2-({4-oxo-3-[3-(1-piperidinyl)propyl]-3,4-dihydro-2-quinazolinyl}sulfanyl)acetamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID2213630

More details:






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

Acetamide, 2-[[3,4-dihydro-4-oxo-3-[3-(1-piperidinyl)propyl]-2-quinazolinyl]thio]-N-(2,4-dimethoxyphenyl)- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-2-({4-oxo-3-[3-(1-piperidinyl)propyl]-3,4-dihydro-2-chinazolinyl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-2-({4-oxo-3-[3-(1-piperidinyl)propyl]-3,4-dihydro-2-quinazolinyl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-2-({4-oxo-3-[3-(1-pipéridinyl)propyl]-3,4-dihydro-2-quinazolinyl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(2,4-dimethoxyphenyl)-2-({4-oxo-3-[3-(1-piperidinyl)propyl]-3,4-dihydro-2-quinazolinyl}thio)acetamide
N-(2,4-dimethoxyphenyl)-2-[[4-keto-3-(3-piperidinopropyl)quinazolin-2-yl]thio]acetamide

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

MLS000535278 [DBID]
SMR000142715 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 138.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 12.66
Polar Surface Area: 109 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 387.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-017  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  1.147
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.233E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -18.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9900
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6222  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1482
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3418
 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):  1.51E-011 Pa (1.13E-013 mm Hg)
  Log Koa (Koawin est  ): 22.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+005 
       Octanol/air (Koa) model:  3.33E+009 
   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 = 257.4188 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.917 Min
   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    :  1.028E+005
      Log Koc:  5.012 

 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 = 1.840 (BCF = 69.16)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.634E+017  hours   (1.514E+016 days)
    Half-Life from Model Lake : 3.965E+018  hours   (1.652E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.27e-007       0.997        1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr




                    

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