ChemSpider 2D Image | 6-sec-Butyl-1-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione | C16H19ClN4O2

6-sec-Butyl-1-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

  • Molecular FormulaC16H19ClN4O2
  • Average mass334.801 Da
  • Monoisotopic mass334.119659 Da
  • ChemSpider ID21351443

More details:






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

6-sec-Butyl-1-(3-chlorophenyl)-2-hydroxy-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
6-sec-Butyl-1-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
6-sec-Butyl-1-(3-chlorophényl)-5,6,7,8-tétrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
6-sec-Butyl-1-(3-chlorphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
pyrimido[4,5-d]pyrimidin-4(1H)-one, 1-(3-chlorophenyl)-5,6,7,8-tetrahydro-2-hydroxy-6-(1-methylpropyl)-
Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione, 1-(3-chlorophenyl)-5,6,7,8-tetrahydro-6-(1-methylpropyl)- [ACD/Index Name]
6-(butan-2-yl)-1-(3-chlorophenyl)-2-hydroxy-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.6±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.35
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.31
Polar Surface Area: 68 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 237.8±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-013  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  7079
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.935E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -14.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3543
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0223  (months      )
   Biowin4 (Primary Survey Model) :   2.9546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2512
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4580
 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):  1.19E-008 Pa (8.96E-011 mm Hg)
  Log Koa (Koawin est  ): 14.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  88.3 
   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 = 237.0580 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  903.6
      Log Koc:  2.956 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.438E+013  hours   (5.992E+011 days)
    Half-Life from Model Lake : 1.569E+014  hours   (6.536E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.22e-005       1            1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form