ChemSpider 2D Image | N-{4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]phenyl}propanamide | C16H20N6O

N-{4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]phenyl}propanamide

  • Molecular FormulaC16H20N6O
  • Average mass312.370 Da
  • Monoisotopic mass312.169861 Da
  • ChemSpider ID2609325

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

N-{4-[N''-(4,6-Dimethyl-2-pyrimidinyl)carbamimidamido]phenyl}propanamid [German] [ACD/IUPAC Name]
N-{4-[N''-(4,6-Dimethyl-2-pyrimidinyl)carbamimidamido]phenyl}propanamide [ACD/IUPAC Name]
N-{4-[N''-(4,6-Diméthyl-2-pyrimidinyl)carbamimidamido]phényl}propanamide [French] [ACD/IUPAC Name]
N-{4-[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]phenyl}propanamide
Propanamide, N-[4-[[amino[(4,6-dimethyl-2-pyrimidinyl)imino]methyl]amino]phenyl]- [ACD/Index Name]
374771-41-2 [RN]
AC1MO4W1
AGN-PC-0KT46M
N-(4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)phenyl)propionamide
N-(4-{[[(4,6-dimethylpyrimidin-2-yl)amino](imino)methyl]amino}phenyl)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2910/0122667 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 88.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.22
    ACD/KOC (pH 5.5): 61.56
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 61.56
    Polar Surface Area: 105 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 248.2±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  636.5
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.910E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -18.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.6251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1700  (months      )
   Biowin4 (Primary Survey Model) :   3.3570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2839
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 19.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  2.21E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8048 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4443
      Log Koc:  3.648 

 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 = 0.393 (BCF = 2.474)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+017  hours   (6.039E+015 days)
    Half-Life from Model Lake : 1.581E+018  hours   (6.588E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.91e-012       5.6          1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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