Found 1 result

Search term: GKZAXVVXQZKVLY-UHFFFAOYAX (Found by InChIKey (full match))
ChemSpider 2D Image | n-(3-tridecoxypropyl)-1,3-propanediamine | C19H42N2O

n-(3-tridecoxypropyl)-1,3-propanediamine

  • Molecular FormulaC19H42N2O
  • Average mass314.550 Da
  • Monoisotopic mass314.329712 Da
  • ChemSpider ID80450

More details:

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

1,3-Propanediamine, N-(3-(tridecyloxy)propyl)-
1,3-propanediamine, N-[3-(tridecyloxy)propyl]-
1,3-Propanediamine, N1-[3-(tridecyloxy)propyl]- [ACD/Index Name]
244-726-8 [EINECS]
273-251-9 [EINECS]
68955-02-2 [RN]
N-(3-(Tridecyloxy)propyl)propane-1,3-diamine
n-(3-tridecoxypropyl)-1,3-propanediamine
N-[3-(Tridecyloxy)propyl]-1,3-propandiamin [German] [ACD/IUPAC Name]
N-[3-(Tridecyloxy)propyl]-1,3-propanediamine [ACD/IUPAC Name]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 419.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.7±23.2 °C
Index of Refraction: 1.460
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 2.60
ACD/KOC (pH 7.4): 6.58
Polar Surface Area: 47 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 361.0±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  2.284
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   1.02E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.229E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.3049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7343
   Biowin6 (MITI Non-Linear Model):   0.6269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0039
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 12.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.5560 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.163E+004
      Log Koc:  4.790 

 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 = 2.495 (BCF = 312.9)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.018E+007  hours   (4.242E+005 days)
    Half-Life from Model Lake : 1.111E+008  hours   (4.627E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.00138         1.67         1000       
   Water     9.72            360          1000       
   Soil      62.3            720          1000       
   Sediment  28              3.24e+003    0          
     Persistence Time: 1.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement