ChemSpider 2D Image | N-Benzyl-3-buten-1-amine | C11H15N

N-Benzyl-3-buten-1-amine

  • Molecular FormulaC11H15N
  • Average mass161.243 Da
  • Monoisotopic mass161.120453 Da
  • ChemSpider ID3569032

More details:






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

Benzenemethanamine, N-3-buten-1-yl- [ACD/Index Name]
N-Benzyl-3-buten-1-amin [German] [ACD/IUPAC Name]
N-Benzyl-3-buten-1-amine [ACD/IUPAC Name]
N-Benzyl-3-butén-1-amine [French] [ACD/IUPAC Name]
N-benzylbut-3-en-1-amine
[17150-62-8] [RN]
1-(Benzylamino)but-3-ene
17150-62-8 [RN]
Benzenemethanamine, N-3-butenyl-
Benzenemethanamine,N-3-buten-1-yl-
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon SynQuest 3931-1-X1
      Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold SynQuest 3931-1-X1, 65090
      IRRITANT Matrix Scientific 048032

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

Density: 0.9±0.1 g/cm3
Boiling Point: 235.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 98.8±13.6 °C
Index of Refraction: 1.516
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.48
Polar Surface Area: 12 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 175.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0374  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2426
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  829.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.271E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -4.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3685
   Biowin6 (MITI Non-Linear Model):   0.2703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5785
 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):  4.81 Pa (0.0361 mm Hg)
  Log Koa (Koawin est  ): 6.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-007 
       Octanol/air (Koa) model:  1.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-005 
       Mackay model           :  4.99E-005 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6641 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3382
      Log Koc:  3.529 

 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 = 1.512 (BCF = 32.47)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        319  hours   (13.29 days)
    Half-Life from Model Lake :       3587  hours   (149.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.85  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           2.04         1000       
   Water     25.8            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.34            3.24e+003    0          
     Persistence Time: 453 hr




                    

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