ChemSpider 2D Image | 2,6,10-Dodecatrien-1-amine, 3,7,11-trimethyl- | C15H27N

2,6,10-Dodecatrien-1-amine, 3,7,11-trimethyl-

  • Molecular FormulaC15H27N
  • Average mass221.382 Da
  • Monoisotopic mass221.214355 Da
  • ChemSpider ID4952467

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-amin [German] [ACD/IUPAC Name]
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-amine [ACD/IUPAC Name]
(2E,6E)-3,7,11-Triméthyl-2,6,10-dodécatrién-1-amine [French] [ACD/IUPAC Name]
2,6,10-Dodecatrien-1-amine, 3,7,11-trimethyl-
2,6,10-Dodecatrien-1-amine, 3,7,11-trimethyl-, (2E,6E)- [ACD/Index Name]
(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN-1-AMINE
6784-46-9 [RN]
Farnesylamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 318.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 137.2±14.3 °C
Index of Refraction: 1.487
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 5.48
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 9.90
ACD/KOC (pH 7.4): 43.82
Polar Surface Area: 26 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 260.1±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.149
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -1.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.7261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3541
   Biowin6 (MITI Non-Linear Model):   0.1371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6045
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 7.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  7.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.000616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.5255 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.059 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.295E+004
      Log Koc:  4.518 

 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 = 3.736 (BCF = 5440)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000448 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.463  hours
    Half-Life from Model Lake :      162.5  hours   (6.772 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.52  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00592         0.171        1000       
   Water     4.63            900          1000       
   Soil      48.2            1.8e+003     1000       
   Sediment  47.2            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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