ChemSpider 2D Image | 2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)amino-5-ethoxycarbonyl-4,6-dimethylpyrimidine | C24H35N5O3

2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)amino-5-ethoxycarbonyl-4,6-dimethylpyrimidine

  • Molecular FormulaC24H35N5O3
  • Average mass441.566 Da
  • Monoisotopic mass441.273987 Da
  • ChemSpider ID8522997

More details:

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

108381-40-4 [RN]
2-({4-[4-(2-Méthoxyphényl)-1-pipérazinyl]butyl}amino)-4,6-diméthyl-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)amino-5-ethoxycarbonyl-4,6-dimethylpyrimidine
5-Pyrimidinecarboxylic acid, 2-[[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]amino]-4,6-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-({4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl}amino)-4,6-dimethyl-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl 2-[[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]amino]-4,6-dimethyl-5-pyrimidinecarboxylate
Ethyl-2-({4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl}amino)-4,6-dimethyl-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
108381-48-2 [RN]
2-(4-(4-(2-METHOXYPHENYL)-(PIPERAZIN-1-YL))BUTYL)AMINO-5-ETHOXYCARBONYL-4,6-DIMETHYLPYRIMIDINE
Ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate

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

IK 29 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 601.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.3±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 126.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 5.55
ACD/KOC (pH 5.5): 30.58
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 240.29
ACD/KOC (pH 7.4): 1324.02
Polar Surface Area: 80 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 384.6±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.7E-009 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):  1.596
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.970E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -12.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3085
   Biowin2 (Non-Linear Model)     :   0.1060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5112  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6953  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0527
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8761
 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):  3.6E-007 Pa (2.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33 
       Octanol/air (Koa) model:  8.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.5504 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.152 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.76E+004
      Log Koc:  4.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.935 (BCF = 860.4)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.147E+011  hours   (1.311E+010 days)
    Half-Life from Model Lake : 3.433E+012  hours   (1.43E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       3.02e-006       0.938        1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.53            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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