ChemSpider 2D Image | 6-Butyl-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione | C12H20N4O2

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

  • Molecular FormulaC12H20N4O2
  • Average mass252.313 Da
  • Monoisotopic mass252.158630 Da
  • ChemSpider ID1394796

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

6-Butyl-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
6-Butyl-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ACD/IUPAC Name]
6-Butyl-1,3-diméthyl-5,6,7,8-tétrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione, 6-butyl-5,6,7,8-tetrahydro-1,3-dimethyl- [ACD/Index Name]
510764-22-4 [RN]
6-butyl-1,3-dimethyl-1,3,5,6,7,8-hexahydro-6,8-diazaquinazoline-2,4-dione
6-Butyl-1,3-dimethyl-5,6,7,8-tetrahydro-1H-pyrimido[4,5-d]pyrimidine-2,4-dione
6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
AC1LXCKM
AKOS002225880
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41686044 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.6±30.7 °C
Index of Refraction: 1.587
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 88.39
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 94.57
Polar Surface Area: 56 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 203.7±5.0 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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 7.33E-007 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):  1572
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3847e+005 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.210E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6844
   Biowin2 (Non-Linear Model)     :   0.5390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0989
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7800
 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):  9.77E-005 Pa (7.33E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.8562 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.7
      Log Koc:  2.374 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.897E+008  hours   (1.207E+007 days)
    Half-Life from Model Lake :  3.16E+009  hours   (1.317E+008 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       0.000112        0.989        1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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