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Search term: MF = 'C_{17}H_{21}NO'

ChemSpider 2D Image | 3-(Dibenzylamino)-1-propanol | C17H21NO

3-(Dibenzylamino)-1-propanol

  • Molecular FormulaC17H21NO
  • Average mass255.355 Da
  • Monoisotopic mass255.162308 Da
  • ChemSpider ID3636668

More details:






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

1-Propanol, 3-[bis(phenylmethyl)amino]- [ACD/Index Name]
3-(Dibenzylamino)-1-propanol [ACD/IUPAC Name]
3-(Dibenzylamino)-1-propanol [German] [ACD/IUPAC Name]
3-(Dibenzylamino)-1-propanol [French] [ACD/IUPAC Name]
3-(dibenzylamino)propan-1-ol
3161-51-1 [RN]
[3161-51-1]
1-Propanol,3-[bis(phenylmethyl)amino]-
3-(DIBENZYLAMINO)PROPAN-1-OL|3-(DIBENZYLAMINO)PROPAN-1-OL
3-(N,N-dibenzylamino)-1-propanol

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

MFCD00075550 [DBID]
370134_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 146.8±18.9 °C
Index of Refraction: 1.584
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 15.59
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 70.78
ACD/KOC (pH 7.4): 599.71
Polar Surface Area: 23 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 237.2±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-008  (Modified Grain method)
    Subcooled liquid VP: 5.66E-007 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):  652.2
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8356
   Biowin2 (Non-Linear Model)     :   0.8671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1478
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5606
 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):  7.55E-005 Pa (5.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3205 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5245
      Log Koc:  3.720 

 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 = 0.938 (BCF = 8.672)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.115E+007  hours   (2.548E+006 days)
    Half-Life from Model Lake : 6.671E+008  hours   (2.78E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000307        2.35         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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