ChemSpider 2D Image | 1744557 | C15H33N

1744557

  • Molecular FormulaC15H33N
  • Average mass227.429 Da
  • Monoisotopic mass227.261307 Da
  • ChemSpider ID16450

More details:






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

1744557
1-Aminopentadecane
1-Pentadecanamin [German] [ACD/IUPAC Name]
1-Pentadecanamine [ACD/Index Name] [ACD/IUPAC Name]
1-Pentadécanamine [French] [ACD/IUPAC Name]
219-912-7 [EINECS]
2570-26-5 [RN]
2F7N79M9VH
MFCD00038195
Pentadecan-1-amine
More...

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

BRN 1744557 [DBID]
HSDB 6426 [DBID]
P4003_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 307.3±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 129.3±13.6 °C
Index of Refraction: 1.449
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 37.40
ACD/KOC (pH 5.5): 61.30
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 62.15
ACD/KOC (pH 7.4): 101.87
Polar Surface Area: 26 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 279.8±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    MP  (exp database):  37.3 deg C
    BP  (exp database):  307.6 deg C
    Subcooled liquid VP: 0.0013 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):  1.509
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-004  atm-m3/mole
   Group Method:   7.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.003E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -1.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9015
   Biowin2 (Non-Linear Model)     :   0.9389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0193  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8320  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7610
   Biowin6 (MITI Non-Linear Model):   0.8465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9799
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 8.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  2.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.00208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9567 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.098E+004
      Log Koc:  4.707 

 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 = 2.602 (BCF = 400.3)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.681  hours
    Half-Life from Model Lake :      155.7  hours   (6.488 days)

 Removal In Wastewater Treatment:
    Total removal:              93.01  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.87  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.28            5.14         1000       
   Water     5.84            360          1000       
   Soil      36.9            720          1000       
   Sediment  57              3.24e+003    0          
     Persistence Time: 939 hr




                    

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