Found 1878 results

Search term: MF = 'C_{30}H_{30}N_{4}O_{2}'
ChemSpider 2D Image | N,N'-[(2-Phenyl-4,6-pyrimidinediyl)di-4,1-phenylene]bis(2-methylpropanamide) | C30H30N4O2

N,N'-[(2-Phenyl-4,6-pyrimidinediyl)di-4,1-phenylene]bis(2-methylpropanamide)

  • Molecular FormulaC30H30N4O2
  • Average mass478.585 Da
  • Monoisotopic mass478.236877 Da
  • ChemSpider ID1411320

More details:

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

N-(4-{6-[4-(isobutyrylamino)phenyl]-2-phenyl-4-pyrimidinyl}phenyl)-2-methylpropanamide
N,N'-[(2-Phenyl-4,6-pyrimidindiyl)di-4,1-phenylen]bis(2-methylpropanamid) [German] [ACD/IUPAC Name]
N,N'-[(2-Phenyl-4,6-pyrimidinediyl)di-4,1-phenylene]bis(2-methylpropanamide) [ACD/IUPAC Name]
N,N'-[(2-Phényl-4,6-pyrimidinediyl)di-4,1-phénylène]bis(2-méthylpropanamide) [French] [ACD/IUPAC Name]
N,N'-[(2-Phenylpyrimidine-4,6-diyl)di-4,1-phenylene]bis(2-methylpropanamide)
Propanamide, N,N'-[(2-phenyl-4,6-pyrimidinediyl)di-4,1-phenylene]bis[2-methyl- [ACD/Index Name]
294892-64-1 [RN]
2-METHYL-N-(4-{6-[4-(2-METHYLPROPANAMIDO)PHENYL]-2-PHENYLPYRIMIDIN-4-YL}PHENYL)PROPANAMIDE
2-methyl-N-[4-[6-[4-(2-methylpropanoylamino)phenyl]-2-phenylpyrimidin-4-yl]phenyl]propanamide
N,N'-[(2-phenylpyrimidine-4,6-diyl)dibenzene-4,1-diyl]bis(2-methylpropanamide)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/14153012 [DBID]
ZINC02154285 [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: 669.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 358.8±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 143.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10224.19
    ACD/KOC (pH 5.5): 25802.94
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10225.17
    ACD/KOC (pH 7.4): 25805.44
    Polar Surface Area: 84 Å2
    Polarizability: 56.8±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 404.7±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-019  (Modified Grain method)
    Subcooled liquid VP: 3.26E-015 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):  0.03142
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -15.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0681
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0551  (months      )
   Biowin4 (Primary Survey Model) :   3.5730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4431
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0675
 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):  4.35E-013 Pa (3.26E-015 mm Hg)
  Log Koa (Koawin est  ): 20.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+006 
       Octanol/air (Koa) model:  1.28E+008 
   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 =  27.3655 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.690 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    :  2.853E+006
      Log Koc:  6.455 

 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 = 3.353 (BCF = 2252)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+014  hours   (6.257E+012 days)
    Half-Life from Model Lake : 1.638E+015  hours   (6.825E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0192          9.38         1000       
   Water     5.32            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  28.2            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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