ChemSpider 2D Image | 3-Benzylamino-1-propanol | C10H15NO

3-Benzylamino-1-propanol

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID70813

More details:






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

1-Propanol, 3-[(phenylmethyl)amino]- [ACD/Index Name]
225-210-1 [EINECS]
3-(Benzylamino)-1-propanol [ACD/IUPAC Name]
3-(Benzylamino)-1-propanol [German] [ACD/IUPAC Name]
3-(Benzylamino)-1-propanol [French] [ACD/IUPAC Name]
3-(Benzylamino)propan-1-ol
3-(Benzylamino)propanol
3-[Benzylamino]propan-1-ol
3-Benzylamino-1-propanol
4720-29-0 [RN]
More...

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

CCRIS 4693 [DBID]
NSC165603 [DBID]
NSC17283 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13050]
    • Safety:

      20/21/22 Novochemy [NC-13050]
      20/21/36/37/39 Novochemy [NC-13050]
      26-37 Alfa Aesar H26664
      36/37/38 Alfa Aesar H26664
      GHS07; GHS09 Novochemy [NC-13050]
      H315-H319-H335 Alfa Aesar H26664
      H332; H403 Novochemy [NC-13050]
      IRRITANT Matrix Scientific 084629
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26664
      P332+P313; P305+P351+P338 Novochemy [NC-13050]
      Warning Alfa Aesar H26664
      Warning Novochemy [NC-13050]
      Xn Novochemy [NC-13050]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 289.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 117.9±13.3 °C
Index of Refraction: 1.534
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 32 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 161.6±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000246 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):  8.323e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.653e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -8.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1095
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5486
   Biowin6 (MITI Non-Linear Model):   0.5596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9578
 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):  0.0328 Pa (0.000246 mm Hg)
  Log Koa (Koawin est  ): 9.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-005 
       Octanol/air (Koa) model:  0.000778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00329 
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.0586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.7892 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.3
      Log Koc:  2.010 

 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 = -0.539 (BCF = 0.2887)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.701E+006  hours   (3.625E+005 days)
    Half-Life from Model Lake : 9.492E+007  hours   (3.955E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00192         2.77         1000       
   Water     34.2            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 610 hr




                    

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