ChemSpider 2D Image | 4-{1-[(2-Furylmethyl)amino]-3-buten-1-yl}-N,N-dimethylaniline | C17H22N2O

4-{1-[(2-Furylmethyl)amino]-3-buten-1-yl}-N,N-dimethylaniline

  • Molecular FormulaC17H22N2O
  • Average mass270.369 Da
  • Monoisotopic mass270.173218 Da
  • ChemSpider ID2402726

More details:






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

(4-{1-[(Furan-2-ylmethyl)-amino]-but-3-enyl}-phenyl)-dimethyl-amine
2-Furanmethanamine, N-[1-[4-(dimethylamino)phenyl]-3-buten-1-yl]- [ACD/Index Name]
4-{1-[(2-Furylmethyl)amino]-3-buten-1-yl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{1-[(2-Furylmethyl)amino]-3-buten-1-yl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{1-[(2-Furylméthyl)amino]-3-butén-1-yl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-{1-[(2-Furylmethyl)amino]but-3-en-1-yl}-N,N-dimethylaniline
(4-(1-[(furan-2-ylmethyl)amino]-but-3-enyl)phenyl)dimethylamine
(4-(1-[(furan-2-ylmethyl)amino]-but-3-enyl)phenyl)-dimethylamine
(4-(1-[(furan-2-ylmethyl)-amino]-but-3-enyl)-phenyl)-dimethylamine
(4-(1-[(Furan-2-ylmethyl)amino]but-3-enyl)phenyl)dimethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04444742 [DBID]
CCRIS 4693 [DBID]
TimTec1_007248 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36935]
    • Safety:

      20/21/22 Novochemy [NC-36935]
      20/21/36/37/39 Novochemy [NC-36935]
      GHS07; GHS09 Novochemy [NC-36935]
      H304; H332 Novochemy [NC-36935]
      P301+P310; P337+P313 Novochemy [NC-36935]
      R22 Novochemy [NC-36935]
      Warning Novochemy [NC-36935]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 188.0±27.9 °C
Index of Refraction: 1.566
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 7.81
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 65.01
ACD/KOC (pH 7.4): 420.79
Polar Surface Area: 28 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 257.9±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 9.08E-005 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):  63.94
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -6.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5674
   Biowin2 (Non-Linear Model)     :   0.1252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0829
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0575
 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):  0.0121 Pa (9.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.0224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00887 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.8563 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.779 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.226E+004
      Log Koc:  4.509 

 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 = 2.421 (BCF = 263.8)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.209E+005  hours   (1.337E+004 days)
    Half-Life from Model Lake : 3.501E+006  hours   (1.459E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0131          0.766        1000       
   Water     13.3            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  3.53            8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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