ChemSpider 2D Image | 86GAN59F7R | C5H7NO

86GAN59F7R

  • Molecular FormulaC5H7NO
  • Average mass97.115 Da
  • Monoisotopic mass97.052765 Da
  • ChemSpider ID3320

More details:






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

1-(2-Furyl)methanamin [German] [ACD/IUPAC Name]
1-(2-Furyl)methanamine [ACD/IUPAC Name]
1-(2-Furyl)méthanamine [French] [ACD/IUPAC Name]
1-(Furan-2-yl)methanamin
1-(furan-2-yl)methanamine
210-536-9 [EINECS]
2-Furanmethanamine [ACD/Index Name]
2-Furanmethylamine
2-Furfurylamine
2-furylmethylamine
More...

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

48120_FLUKA [DBID]
AI3-25428 [DBID]
AIDS108386 [DBID]
AIDS-108386 [DBID]
BRN 0001614 [DBID]
F20009_ALDRICH [DBID]
MFCD00003258 [DBID]
NSC 49136 [DBID]
NSC 61168 [DBID]
NSC49136 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/21/22-34 Alfa Aesar B23975
      10-22-23/24-34 Alfa Aesar B23975
      26-36/37/39-45 Alfa Aesar B23975
      3 Alfa Aesar B23975
      9-20-23-26-36/37/39-45-60 Alfa Aesar B23975
      Danger Alfa Aesar B23975
      Danger Biosynth W-109579
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B23975
      Flammable/Corrosive/Toxic/Air Sensitive/Store under Argon SynQuest 4H56-1-1H, 61172
      GHS02; GHS05; GHS07 Biosynth W-109579
      H226; H302; H312; H314 Biosynth W-109579
      H314-H226-H302-H312-H332 Alfa Aesar B23975
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23975
      P280; P305+P351+P338; P310 Biosynth W-109579
  • Gas Chromatography
    • Retention Index (Kovats):

      885 (estimated with error: 89) NIST Spectra mainlib_71140
    • Retention Index (Normal Alkane):

      854 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 280 C; CAS no: 617890; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 280 C; End time: 11.4 min; Start time: 2 min; CAS no: 617890; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 142.2±15.0 °C at 760 mmHg
Vapour Pressure: 5.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 46.7±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -2.75
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: 10.7±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 92.2±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) =  0.44
    Log Kow (Exper. database match) =  0.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  145.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.865e+005
       log Kow used: 0.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0502e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (exp database)
  Log Kaw used:  -4.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.9393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4255
   Biowin6 (MITI Non-Linear Model):   0.4190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7197
 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):  604 Pa (4.53 mm Hg)
  Log Koa (Koawin est  ): 4.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-009 
       Octanol/air (Koa) model:  2.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-007 
       Mackay model           :  3.97E-007 
       Octanol/air (Koa) model:  1.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.3226 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.9
      Log Koc:  2.324 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (expkow database)

 Volatilization from Water:
    Henry LC:  6.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      946.9  hours   (39.45 days)
    Half-Life from Model Lake : 1.041E+004  hours   (433.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           1.97         1000       
   Water     47.2            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 341 hr




                    

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