ChemSpider 2D Image | PRX-07034 | C21H28ClN3O4S

PRX-07034

  • Molecular FormulaC21H28ClN3O4S
  • Average mass453.983 Da
  • Monoisotopic mass453.148895 Da
  • ChemSpider ID9707357

More details:

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

903580-16-5 [RN]
Benzenemethanamine, 5-chloro-2,3-dimethoxy-α-methyl-N-[2-(methylsulfonyl)-5-(1-piperazinyl)phenyl]- [ACD/Index Name]
N-[1-(5-Chlor-2,3-dimethoxyphenyl)ethyl]-2-(methylsulfonyl)-5-(1-piperazinyl)anilin [German] [ACD/IUPAC Name]
N-[1-(5-Chloro-2,3-dimethoxyphenyl)ethyl]-2-(methylsulfonyl)-5-(1-piperazinyl)aniline [ACD/IUPAC Name]
N-[1-(5-Chloro-2,3-diméthoxyphényl)éthyl]-2-(méthylsulfonyl)-5-(1-pipérazinyl)aniline [French] [ACD/IUPAC Name]
PRX-07034 [Wiki]
PRX-07034 FREE BASE
UNII:YJ5TMF911R
YJ5TMF911R
N-[1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-N-[2-(methylsulfonyl)-5-piperazinophenyl]amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 355.8±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.86
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 14.81
ACD/KOC (pH 7.4): 107.29
Polar Surface Area: 88 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 356.9±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-012  (Modified Grain method)
    Subcooled liquid VP: 5.25E-010 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):  93.42
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -16.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3276
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5078  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3392
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6279
 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):  7E-008 Pa (5.25E-010 mm Hg)
  Log Koa (Koawin est  ): 19.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  3.85E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.6654 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.575 Min
   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    :  3.282E+004
      Log Koc:  4.516 

 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 = 1.271 (BCF = 18.65)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+015  hours   (9.2E+013 days)
    Half-Life from Model Lake : 2.409E+016  hours   (1.004E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       4.3e-009        0.786        1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

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