ChemSpider 2D Image | benzyl[(furan-2-yl)methyl]amine | C12H13NO

benzyl[(furan-2-yl)methyl]amine

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID35985

More details:






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

2-Furanmethanamine, N-(phenylmethyl)- [ACD/Index Name]
4439-53-6 [RN]
benzyl[(furan-2-yl)methyl]amine
N-Benzyl-1-(2-furyl)methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(2-furyl)methanamine [ACD/IUPAC Name]
N-Benzyl-1-(2-furyl)méthanamine [French] [ACD/IUPAC Name]
(2-furylmethyl)benzylamine
[4439-53-6] [RN]
AGN-PC-0JKQT8
benzyl(furan-2-ylmethyl)amine
More...

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

BAS 04444874 [DBID]
CBDivE_010509 [DBID]
ChemDiv2_001664 [DBID]
MFCD00726691 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.7±21.8 °C
Index of Refraction: 1.557
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.32
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 10.23
ACD/KOC (pH 7.4): 118.45
Polar Surface Area: 25 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 174.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    Subcooled liquid VP: 0.00386 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):  3034
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1524.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9403
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1427
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4534
 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):  0.515 Pa (0.00386 mm Hg)
  Log Koa (Koawin est  ): 7.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-006 
       Octanol/air (Koa) model:  2.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00021 
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  0.00181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8539 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.176E+004
      Log Koc:  4.070 

 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 = 1.312 (BCF = 20.5)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7419  hours   (309.1 days)
    Half-Life from Model Lake : 8.105E+004  hours   (3377 days)

 Removal In Wastewater Treatment:
    Total removal:               3.46  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.136           1.38         1000       
   Water     26.3            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.22            3.24e+003    0          
     Persistence Time: 460 hr




                    

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