ChemSpider 2D Image | hermitamide B | C25H38N2O2

hermitamide B

  • Molecular FormulaC25H38N2O2
  • Average mass398.581 Da
  • Monoisotopic mass398.293335 Da
  • ChemSpider ID8561615

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4E,7S)-N-[2-(1H-Indol-3-yl)ethyl]-7-methoxy-4-tetradecenamid [German] [ACD/IUPAC Name]
(4E,7S)-N-[2-(1H-Indol-3-yl)ethyl]-7-methoxy-4-tetradecenamide [ACD/IUPAC Name]
(4E,7S)-N-[2-(1H-Indol-3-yl)éthyl]-7-méthoxy-4-tétradécénamide [French] [ACD/IUPAC Name]
4-Tetradecenamide, N-[2-(1H-indol-3-yl)ethyl]-7-methoxy-, (4E,7S)- [ACD/Index Name]
hermitamide B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 600.6±55.0 °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: 317.0±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 123.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 6.96
ACD/BCF (pH 5.5): 115098.96
ACD/KOC (pH 5.5): 145979.97
ACD/LogD (pH 7.4): 6.96
ACD/BCF (pH 7.4): 115099.09
ACD/KOC (pH 7.4): 145980.14
Polar Surface Area: 54 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 388.6±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  0.01062
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5837
   Biowin2 (Non-Linear Model)     :   0.2752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0965
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1179
 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):  5.44E-008 Pa (4.08E-010 mm Hg)
  Log Koa (Koawin est  ): 17.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.1 
       Octanol/air (Koa) model:  1.14E+005 
   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 = 300.5266 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 308.1266 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.625 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.993 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  9.901E+005
      Log Koc:  5.996 

 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 = 2.731 (BCF = 538.1)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.789E+009  hours   (3.662E+008 days)
    Half-Life from Model Lake : 9.588E+010  hours   (3.995E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.00148         0.608        1000       
   Water     2.41            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  55.5            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement