ChemSpider 2D Image | Ersentilide | C21H26N4O5S

Ersentilide

  • Molecular FormulaC21H26N4O5S
  • Average mass446.520 Da
  • Monoisotopic mass446.162384 Da
  • ChemSpider ID115376

More details:






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

(±)-N-(4-(2-Hydroxy-3-((2-(4-(1H-imidazol-1-yl)phenoxy)ethyl)amino)propoxy)phenyl)methanesulfonamide
125228-82-2 [RN]
Ersentilide [INN] [Wiki]
Methanesulfonamide, N-(4-(2-hydroxy-3-((2-(4-(1H-imidazol-1-yl)phenoxy)ethyl)amino)propoxy)phenyl)-, (±)-
Methanesulfonamide, N-[4-[2-hydroxy-3-[[2-[4-(1H-imidazol-1-yl)phenoxy]ethyl]amino]propoxy]phenyl]- [ACD/Index Name]
N-{4-[2-Hydroxy-3-({2-[4-(1H-imidazol-1-yl)phenoxy]ethyl}amino)propoxy]phenyl}methanesulfonamide [ACD/IUPAC Name]
N-{4-[2-Hydroxy-3-({2-[4-(1H-imidazol-1-yl)phénoxy]éthyl}amino)propoxy]phényl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{4-[2-Hydroxy-3-({2-[4-(1H-imidazol-1-yl)phenoxy]ethyl}amino)propoxy]phenyl}methansulfonamid [German] [ACD/IUPAC Name]
125279-79-0 [RN]
4-HIPPM
More...

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

CK 3579 [DBID]
CK 4000 [DBID]
CK 4001 [DBID]
HE 93 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 689.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.5±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 118.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.67
Polar Surface Area: 123 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 339.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-018  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  1314
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8473.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -21.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1113
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2064
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3110
 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):  4.81E-013 Pa (3.61E-015 mm Hg)
  Log Koa (Koawin est  ): 22.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+006 
       Octanol/air (Koa) model:  7.66E+009 
   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 = 217.8366 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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    :  697.6
      Log Koc:  2.844 

 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 = -0.372 (BCF = 0.4245)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.474E+019  hours   (3.531E+018 days)
    Half-Life from Model Lake : 9.244E+020  hours   (3.852E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.97e-008       1.18         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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