ChemSpider 2D Image | 3-(4-Methyl-1,4,8,11-tetraazacyclotetradecan-1-yl)-1-propanamine | C14H33N5

3-(4-Methyl-1,4,8,11-tetraazacyclotetradecan-1-yl)-1-propanamine

  • Molecular FormulaC14H33N5
  • Average mass271.445 Da
  • Monoisotopic mass271.273590 Da
  • ChemSpider ID2340013

More details:

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

1,4,8,11-Tetraazacyclotetradecane-1-propanamine, 4-methyl- [ACD/Index Name]
3-(4-Methyl-1,4,8,11-tetraazacyclotetradecan-1-yl)-1-propanamin [German] [ACD/IUPAC Name]
3-(4-Methyl-1,4,8,11-tetraazacyclotetradecan-1-yl)-1-propanamine [ACD/IUPAC Name]
3-(4-Méthyl-1,4,8,11-tétraazacyclotétradécan-1-yl)-1-propanamine [French] [ACD/IUPAC Name]
3-(4-Methyl-1,4,8,11-tetraazacyclotetradecan-1-yl)propan-1-amine
1-(3-aminopropyl)-4-methyl-1,4,8,11-tetraazacyclotetradecane
1,4,8,11-Tetraazacyclotetradecane-1-propanamine,4-methyl-
111479-37-9 [RN]
AMTT

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 362.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.8±19.0 °C
Index of Refraction: 1.459
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -5.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 300.3±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 8.15E-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):  1e+006
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-019  atm-m3/mole
   Group Method:   1.23E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -16.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.1232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1630  (months      )
   Biowin4 (Primary Survey Model) :   3.0099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1807
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9835
 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):  0.00109 Pa (8.15E-006 mm Hg)
  Log Koa (Koawin est  ): 15.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0907 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.3442 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.679 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.644E+004
      Log Koc:  4.216 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.842E+017  hours   (3.268E+016 days)
    Half-Life from Model Lake : 8.555E+018  hours   (3.565E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.61e-014       0.656        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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