ChemSpider 2D Image | clathculin A | C21H38N2

clathculin A

  • Molecular FormulaC21H38N2
  • Average mass318.540 Da
  • Monoisotopic mass318.303497 Da
  • ChemSpider ID8695030

  • Double-bond stereo - Double-bond stereo

More details:

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Natural Product Updates

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1,2-Ethanediamine, N1-[(12Z)-12,16-heptadecadien-10-yn-1-yl]-N1,N2-dimethyl- [ACD/Index Name]
clathculin A
N-[(12Z)-12,16-Heptadecadien-10-in-1-yl]-N,N'-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-[(12Z)-12,16-Heptadecadien-10-yn-1-yl]-N,N'-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N-[(12Z)-12,16-Heptadécadién-10-yn-1-yl]-N,N'-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
300811-99-8 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 425.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 110.0±15.5 °C
Index of Refraction: 1.487
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 22.45
ACD/KOC (pH 7.4): 55.63
Polar Surface Area: 15 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 363.3±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-005 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):  0.3933
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.357E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -5.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5445
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3871
   Biowin6 (MITI Non-Linear Model):   0.1161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2504
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 12.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.4895 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 309.3695 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.714 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.893 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.771750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.340500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   931.417 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   705.079 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+006
      Log Koc:  6.015 

 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 = 2.663 (BCF = 460.1)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.061E+004  hours   (858.9 days)
    Half-Life from Model Lake :  2.25E+005  hours   (9376 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0132          0.812        1000       
   Water     3               900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.77e+003 hr

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