ChemSpider 2D Image | motuporamine C | C20H41N3

motuporamine C

  • Molecular FormulaC20H41N3
  • Average mass323.560 Da
  • Monoisotopic mass323.330048 Da
  • ChemSpider ID7994402

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Propanediamine, N1-[3-[(6Z)-azacyclopentadec-6-en-1-yl]propyl]- [ACD/Index Name]
motuporamine C
N-{3-[(6Z)-Azacyclopentadec-6-en-1-yl]propyl}-1,3-propandiamin [German] [ACD/IUPAC Name]
N-{3-[(6Z)-Azacyclopentadec-6-en-1-yl]propyl}-1,3-propanediamine [ACD/IUPAC Name]
N-{3-[(6Z)-Azacyclopentadéc-6-én-1-yl]propyl}-1,3-propanediamine [French] [ACD/IUPAC Name]
(3-AMINOPROPYL)[3-(1-AZACYCLOPENTADEC-6-EN-1-YL)PROPYL]AMINE
1,3-PROPANEDIAMINE, N-[3-[(6Z)-AZACYCLOPENTADEC-6-EN-1-YL]PROPYL]-
211569-34-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455884/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 457.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.4±28.7 °C
Index of Refraction: 1.472
Molar Refractivity: 102.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 366.5±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 2.69E-006 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):  4.066
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8007.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-011  atm-m3/mole
   Group Method:   5.35E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -8.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6959
   Biowin2 (Non-Linear Model)     :   0.1695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2769
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3155
 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):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 13.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.9323 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.839 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.051E+005
      Log Koc:  5.957 

 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 = 3.221 (BCF = 1665)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.969E+009  hours   (8.202E+007 days)
    Half-Life from Model Lake : 2.147E+010  hours   (8.948E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       4.32e-006       0.542        1000       
   Water     7.69            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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