ChemSpider 2D Image | 3-octyloxypropanamine | C11H25NO

3-octyloxypropanamine

  • Molecular FormulaC11H25NO
  • Average mass187.322 Da
  • Monoisotopic mass187.193619 Da
  • ChemSpider ID76827

More details:






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

15930-66-2 [RN]
1-Propanamine, 3-(octyloxy)- [ACD/Index Name]
240-067-5 [EINECS]
3-(Octyloxy)-1-propanamin [German] [ACD/IUPAC Name]
3-(Octyloxy)-1-propanamine [ACD/IUPAC Name]
3-(Octyloxy)-1-propanamine [French] [ACD/IUPAC Name]
3-(octyloxy)propan-1-amine
3-(OCTYLOXY)PROPANAMINE
3-Octoxypropane-1-amine
3-octyloxypropanamine
More...

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

039791Y977 [DBID]
UNII:039791Y977 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 267.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 98.7±8.6 °C
Index of Refraction: 1.442
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.74
Polar Surface Area: 35 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 220.1±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0146  (Modified Grain method)
    Subcooled liquid VP: 0.0202 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):  1372
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1176.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-006  atm-m3/mole
   Group Method:   2.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.623E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -4.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5733
   Biowin2 (Non-Linear Model)     :   0.4683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8801  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6842
   Biowin6 (MITI Non-Linear Model):   0.7389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6187
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 7.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  5.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  0.000441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7097 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.1
      Log Koc:  2.646 

 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 = 1.622 (BCF = 41.9)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3854  hours   (160.6 days)
    Half-Life from Model Lake : 4.216E+004  hours   (1757 days)

 Removal In Wastewater Treatment:
    Total removal:               5.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.374           4.23         1000       
   Water     24.6            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.426           3.24e+003    0          
     Persistence Time: 479 hr




                    

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