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Search term: MF = 'C_{21}H_{31}N_{5}O_{3}S'
ChemSpider 2D Image | 2-{4-[(4-Ethoxy-3,5-dimethylphenyl)sulfonyl]-1-piperazinyl}-N,N,6-trimethyl-4-pyrimidinamine | C21H31N5O3S

2-{4-[(4-Ethoxy-3,5-dimethylphenyl)sulfonyl]-1-piperazinyl}-N,N,6-trimethyl-4-pyrimidinamine

  • Molecular FormulaC21H31N5O3S
  • Average mass433.568 Da
  • Monoisotopic mass433.214752 Da
  • ChemSpider ID21079658

More details:

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

2-{4-[(4-Ethoxy-3,5-dimethylphenyl)sulfonyl]-1-piperazinyl}-N,N,6-trimethyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-{4-[(4-Ethoxy-3,5-dimethylphenyl)sulfonyl]-1-piperazinyl}-N,N,6-trimethyl-4-pyrimidinamine [ACD/IUPAC Name]
2-{4-[(4-Éthoxy-3,5-diméthylphényl)sulfonyl]-1-pipérazinyl}-N,N,6-triméthyl-4-pyrimidinamine [French] [ACD/IUPAC Name]
4-Pyrimidinamine, 2-[4-[(4-ethoxy-3,5-dimethylphenyl)sulfonyl]-1-piperazinyl]-N,N,6-trimethyl- [ACD/Index Name]
2-(4-((4-ethoxy-3,5-dimethylphenyl)sulfonyl)piperazin-1-yl)-N,N,6-trimethylpyrimidin-4-amine
2-[4-(4-ethoxy-3,5-dimethylbenzenesulfonyl)piperazin-1-yl]-N,N,6-trimethylpyrimidin-4-amine
946215-72-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.2±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 6.18
ACD/KOC (pH 5.5): 25.17
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 18.72
ACD/KOC (pH 7.4): 76.17
Polar Surface Area: 87 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 353.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.7857
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.475E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4265
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5177  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2736
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2300
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 13.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.8471 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.274E+004
      Log Koc:  4.105 

 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 = 2.349 (BCF = 223.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.727E+008  hours   (1.136E+007 days)
    Half-Life from Model Lake : 2.975E+009  hours   (1.24E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00426         1.02         1000       
   Water     5.09            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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