ChemSpider 2D Image | 4-(2-Furyl)-2-butanamine | C8H13NO

4-(2-Furyl)-2-butanamine

  • Molecular FormulaC8H13NO
  • Average mass139.195 Da
  • Monoisotopic mass139.099716 Da
  • ChemSpider ID2052461

More details:

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

2-Furanpropanamine, α-methyl- [ACD/Index Name]
3-Furan-2-yl-1-methyl-propylamine
4-(2-Furyl)-2-butanamin [German] [ACD/IUPAC Name]
4-(2-Furyl)-2-butanamine [ACD/IUPAC Name]
4-(2-Furyl)-2-butanamine [French] [ACD/IUPAC Name]
4-(2-Furyl)butan-2-amine
4-(furan-2-yl)butan-2-amine
768-57-0 [RN]
Propylamine, 3-(furan-2-yl)-1-methyl-
(2S)-4-(furan-2-yl)butan-2-amine
More...

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

MFCD00520665 [DBID]
BAS 03220603 [DBID]
ZERO/005387 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 198.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 73.6±22.6 °C
Index of Refraction: 1.487
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 39 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 142.1±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.418  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.312e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.311E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8411  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2994
   Biowin6 (MITI Non-Linear Model):   0.2328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3859
 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):  50.8 Pa (0.381 mm Hg)
  Log Koa (Koawin est  ): 6.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-008 
       Octanol/air (Koa) model:  2.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-006 
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  2.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5572 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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 = 0.716 (BCF = 5.198)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      484.3  hours   (20.18 days)
    Half-Life from Model Lake :       5382  hours   (224.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.214           1.75         1000       
   Water     34              360          1000       
   Soil      65.7            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 401 hr

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