ChemSpider 2D Image | N-(3-Methylphenyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide | C18H13N3O2S

N-(3-Methylphenyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

  • Molecular FormulaC18H13N3O2S
  • Average mass335.380 Da
  • Monoisotopic mass335.072845 Da
  • ChemSpider ID756703

More details:

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

4H-Pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide, N-(3-methylphenyl)-4-oxo- [ACD/Index Name]
N-(3-Methylphenyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(3-Methylphenyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(3-Méthylphényl)-4-oxo-4H-pyrido[1,2-a]thiéno[2,3-d]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
4-Oxo-4H-1-thia-4a,9-diaza-cyclopenta[b]naphthalene-2-carboxylic acid m-tolylamide
4-oxo-N-(m-tolyl)-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
690250-13-6 [RN]

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

ChemDiv3_008713 [DBID]
EU-0024050 [DBID]
ZINC00426836 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.732
Molar Refractivity: 94.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.92
ACD/KOC (pH 5.5): 367.46
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.91
ACD/KOC (pH 7.4): 367.44
Polar Surface Area: 90 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 236.7±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.87E-010 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):  542.1
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -9.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0628
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0729
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4208
 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):  6.49E-008 Pa (4.87E-010 mm Hg)
  Log Koa (Koawin est  ): 11.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.2 
       Octanol/air (Koa) model:  0.0406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.8865 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 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    :  8590
      Log Koc:  3.934 

 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 = 0.333 (BCF = 2.154)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.309E+008  hours   (1.379E+007 days)
    Half-Life from Model Lake :  3.61E+009  hours   (1.504E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0414          0.985        1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 807 hr

Click to predict properties on the Chemicalize site


Advertisement