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ChemSpider 2D Image | clathculin B | C21H40N2

clathculin B

  • Molecular FormulaC21H40N2
  • Average mass320.556 Da
  • Monoisotopic mass320.319153 Da
  • ChemSpider ID8909838

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Ethanediamine, N1-[(12Z)-12-heptadecen-10-yn-1-yl]-N1,N2-dimethyl- [ACD/Index Name]
clathculin B
N-[(12Z)-12-Heptadecen-10-in-1-yl]-N,N'-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-[(12Z)-12-Heptadecen-10-yn-1-yl]-N,N'-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N-[(12Z)-12-Heptadécén-10-yn-1-yl]-N,N'-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
300812-19-5 [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: 420.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 103.1±11.4 °C
Index of Refraction: 1.481
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 4.18
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 40.83
ACD/KOC (pH 7.4): 85.36
Polar Surface Area: 15 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 368.2±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.2927
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -5.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.3073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4123
   Biowin6 (MITI Non-Linear Model):   0.1513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4011
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 12.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.7698 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.6498 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.028 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.055 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0855 (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 = 2.768 (BCF = 586)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+004  hours   (642.4 days)
    Half-Life from Model Lake : 1.683E+005  hours   (7014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.0146          0.917        1000       
   Water     2.73            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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