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ChemSpider 2D Image | 1-[4-[(4,6-dimethyl-2-pyrimidinyl)amino]phenyl]ethanone | C14H15N3O

1-[4-[(4,6-dimethyl-2-pyrimidinyl)amino]phenyl]ethanone

  • Molecular FormulaC14H15N3O
  • Average mass241.288 Da
  • Monoisotopic mass241.121506 Da
  • ChemSpider ID641738

More details:

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

1-[4-[(4,6-dimethyl-2-pyrimidinyl)amino]phenyl]ethanone
1-{4-[(4,6-Dimethyl-2-pyrimidinyl)amino]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[(4,6-Dimethyl-2-pyrimidinyl)amino]phenyl}ethanone [ACD/IUPAC Name]
1-{4-[(4,6-Diméthyl-2-pyrimidinyl)amino]phényl}éthanone [French] [ACD/IUPAC Name]
1-{4-[(4,6-Dimethylpyrimidin-2-yl)amino]phenyl}ethanone
81261-94-1 [RN]
Ethanone, 1-[4-[(4,6-dimethyl-2-pyrimidinyl)amino]phenyl]- [ACD/Index Name]
1-[4-(4,6-Dimethyl-pyrimidin-2-ylamino)-phenyl]-ethanone
1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]ethanone
1-acetyl-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzene

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

BAS 09525062 [DBID]
ZINC00150123 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±29.3 °C
Index of Refraction: 1.611
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.59
ACD/KOC (pH 5.5): 1054.35
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.14
ACD/KOC (pH 7.4): 1059.31
Polar Surface Area: 55 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 206.0±3.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-006  (Modified Grain method)
    Subcooled liquid VP: 3.88E-005 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):  93.47
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.016E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5151
   Biowin2 (Non-Linear Model)     :   0.1647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0788
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1339
 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):  0.00517 Pa (3.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  0.000993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  0.0736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3740 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.8
      Log Koc:  2.176 

 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 = 0.670 (BCF = 4.679)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+005  hours   (8459 days)
    Half-Life from Model Lake : 2.215E+006  hours   (9.228E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0223          1.28         1000       
   Water     15.9            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.273           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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