ChemSpider 2D Image | 10-[(2,3-Dimethylpentanoyl)amino]-4-oxo-4H-pyrimido[1,2-c]quinazoline-3-carboxylic acid | C19H20N4O4

10-[(2,3-Dimethylpentanoyl)amino]-4-oxo-4H-pyrimido[1,2-c]quinazoline-3-carboxylic acid

  • Molecular FormulaC19H20N4O4
  • Average mass368.387 Da
  • Monoisotopic mass368.148468 Da
  • ChemSpider ID117572

More details:

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

10-[(2,3-Dimethylpentanoyl)amino]-4-oxo-4H-pyrimido[1,2-c]chinazolin-3-carbonsäure [German] [ACD/IUPAC Name]
10-[(2,3-Dimethylpentanoyl)amino]-4-oxo-4H-pyrimido[1,2-c]quinazoline-3-carboxylic acid [ACD/IUPAC Name]
4H-Pyrimido[1,2-c]quinazoline-3-carboxylic acid, 10-[(2,3-dimethyl-1-oxopentyl)amino]-4-oxo- [ACD/Index Name]
Acide 10-[(2,3-diméthylpentanoyl)amino]-4-oxo-4H-pyrimido[1,2-c]quinazoline-3-carboxylique [French] [ACD/IUPAC Name]
10-((2,3-Dimethyl-1-oxopentyl)amino)-4-oxo-4H-pyrimido(1,2-c)quinazoline-3-carboxylic acid
10-(2,3-DIMETHYLPENTANAMIDO)-4-OXO-4H-PYRIMIDO[1,2-C]QUINAZOLINE-3-CARBOXYLIC ACID
10-(2,3-DIMETHYLPENTANAMIDO)-4-OXOPYRIMIDO[1,2-C]QUINAZOLINE-3-CARBOXYLIC ACID
4H-Pyrimido(1,2-c)quinazoline-3-carboxylic acid, 10-((2,3-dimethyl-1-oxopentyl)amino)-4-oxo-
79690-61-2 [RN]
83904-91-0 [RN]

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

FR 50948 [DBID]
FR-50948 [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: 1.668
Molar Refractivity: 98.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 264.3±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-014  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  229.3
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -16.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0652
   Biowin2 (Non-Linear Model)     :   0.9782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6413  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1127  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0432
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9777
 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):  3.89E-009 Pa (2.92E-011 mm Hg)
  Log Koa (Koawin est  ): 18.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  771 
       Octanol/air (Koa) model:  7.73E+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 =  63.9790 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1111
      Log Koc:  3.046 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.072E+015  hours   (1.696E+014 days)
    Half-Life from Model Lake : 4.442E+016  hours   (1.851E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.75e-007       3.91         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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