ChemSpider 2D Image | 6-{[4-(Diethylamino)phenyl]amino}-5,5-dipropyl-2,4(3H,5H)-pyrimidinedione | C20H30N4O2

6-{[4-(Diethylamino)phenyl]amino}-5,5-dipropyl-2,4(3H,5H)-pyrimidinedione

  • Molecular FormulaC20H30N4O2
  • Average mass358.478 Da
  • Monoisotopic mass358.236877 Da
  • ChemSpider ID957384

More details:






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

2,4(3H,5H)-Pyrimidinedione, 6-[[4-(diethylamino)phenyl]amino]-5,5-dipropyl- [ACD/Index Name]
6-{[4-(Diethylamino)phenyl]amino}-5,5-dipropyl-2,4(3H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
6-{[4-(Diethylamino)phenyl]amino}-5,5-dipropyl-2,4(3H,5H)-pyrimidinedione [ACD/IUPAC Name]
6-{[4-(Diéthylamino)phényl]amino}-5,5-dipropyl-2,4(3H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
105891-84-7 [RN]
2,4(3H,5H)-Pyrimidinedione, 6-((4-(diethylamino)phenyl)amino)-5,5-dipropyl-
2,4(3H,5H)-PYRIMIDINEDIONE,6-[[4-(DIETHYLAMINO)PHENYL]AMINO]-5,5-DIPROPYL-
6-(4-Diethylamino-phenylimino)-5,5-dipropyl-dihydro-pyrimidine-2,4-dione

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

BAS 00232096 [DBID]
BRN 5617747 [DBID]
ZINC00863144 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 9.38
ACD/KOC (pH 5.5): 67.05
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 182.19
ACD/KOC (pH 7.4): 1302.05
Polar Surface Area: 74 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 318.8±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-013  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.652
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0461
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8051  (months      )
   Biowin4 (Primary Survey Model) :   2.7807  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1983
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3949
 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):  1.89E-008 Pa (1.42E-010 mm Hg)
  Log Koa (Koawin est  ): 15.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  158 
       Octanol/air (Koa) model:  902 
   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 = 230.3000 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   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    :  2.037E+005
      Log Koc:  5.309 

 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 = 2.840 (BCF = 692.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.183E+009  hours   (1.743E+008 days)
    Half-Life from Model Lake : 4.563E+010  hours   (1.901E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00843         1.11         1000       
   Water     8.63            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  10.7            1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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