ChemSpider 2D Image | (S)-Philanthotoxin | C23H41N5O3

(S)-Philanthotoxin

  • Molecular FormulaC23H41N5O3
  • Average mass435.603 Da
  • Monoisotopic mass435.320953 Da
  • ChemSpider ID103077
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-Philanthotoxin
Benzenepropanamide, N-[4-[[3-[(3-aminopropyl)amino]propyl]amino]butyl]-4-hydroxy-α-[(1-oxobutyl)amino]-, (αS)- [ACD/Index Name]
N-[4-({3-[(3-Aminopropyl)amino]propyl}amino)butyl]-Nα-butyryl-L-tyrosinamid [German] [ACD/IUPAC Name]
N-[4-({3-[(3-Aminopropyl)amino]propyl}amino)butyl]-Nα-butyryl-L-tyrosinamide [ACD/IUPAC Name]
N-[4-({3-[(3-Aminopropyl)amino]propyl}amino)butyl]-Nα-butyryl-L-tyrosinamide [French] [ACD/IUPAC Name]
Philanthotoxin [Wiki]
(αS)-N-(4-((3-((3-Aminopropyl)amino)propyl)amino)butyl)-4-hydroxy-α-((1-oxobutyl)amino)benzenepropanamide
115976-91-5 [RN]
77108-00-0 [RN]
Benzenepropanamide, N-(4-((3-((3-aminopropyl)amino)propyl)amino)butyl)-4-hydroxy-α-((1-oxobutyl)amino)-, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Phtx-433 [DBID]
Ptx 433 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 716.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 387.4±32.9 °C
Index of Refraction: 1.535
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -4.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 401.8±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-017  (Modified Grain method)
    Subcooled liquid VP: 3.34E-014 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):  869.8
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -23.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5924
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1829  (months      )
   Biowin4 (Primary Survey Model) :   3.7311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3534
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1241
 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):  4.45E-012 Pa (3.34E-014 mm Hg)
  Log Koa (Koawin est  ): 24.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+005 
       Octanol/air (Koa) model:  3.56E+011 
   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 = 278.1773 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.684 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.381E+006
      Log Koc:  6.140 

 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 = 0.115 (BCF = 1.304)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.299E+021  hours   (2.625E+020 days)
    Half-Life from Model Lake : 6.872E+022  hours   (2.863E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.19e-010       0.923        1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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