ChemSpider 2D Image | 4-(Allylamino)-6-(4-chlorophenyl)-2-phenyl-5-pyrimidinecarbonitrile | C20H15ClN4

4-(Allylamino)-6-(4-chlorophenyl)-2-phenyl-5-pyrimidinecarbonitrile

  • Molecular FormulaC20H15ClN4
  • Average mass346.813 Da
  • Monoisotopic mass346.098511 Da
  • ChemSpider ID2971491

More details:






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

4-(Allylamino)-6-(4-chlorophenyl)-2-phenyl-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-(Allylamino)-6-(4-chlorophényl)-2-phényl-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
4-(Allylamino)-6-(4-chlorphenyl)-2-phenyl-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-(4-chlorophenyl)-2-phenyl-6-(2-propen-1-ylamino)- [ACD/Index Name]
320418-12-0 [RN]
4-(4-chlorophenyl)-2-phenyl-6-[(prop-2-en-1-yl)amino]pyrimidine-5-carbonitrile
4-(allylamino)-6-(4-chlorophenyl)-2-phenylpyrimidine-5-carbonitrile
MFCD00139469 [MDL number]

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

ZINC03029400 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.8±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2991.89
ACD/KOC (pH 5.5): 10706.07
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2993.02
ACD/KOC (pH 7.4): 10710.12
Polar Surface Area: 62 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 267.3±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  0.3501
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6014
   Biowin2 (Non-Linear Model)     :   0.6467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0308  (months      )
   Biowin4 (Primary Survey Model) :   3.0133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2576
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6793
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 15.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  2.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3210 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.424E+004
      Log Koc:  4.535 

 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 = 2.908 (BCF = 809.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.654E+009  hours   (3.606E+008 days)
    Half-Life from Model Lake :  9.44E+010  hours   (3.933E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       6.04e-005       4.98         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr




                    

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