ChemSpider 2D Image | 2-Aminobenzaldehyde | C7H7NO

2-Aminobenzaldehyde

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID61553

More details:

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

208-454-3 [EINECS]
2-Aminobenzaldehyd [German] [ACD/IUPAC Name]
2-Aminobenzaldehyde [ACD/IUPAC Name]
2-Aminobenzaldéhyde [French] [ACD/IUPAC Name]
507154 [Beilstein]
529-23-7 [RN]
Anthranilaldehyde
Benzaldehyde, 2-amino- [ACD/Index Name]
ZR BVH [WLN]
2-Formylaniline
More...

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

A9628_SIGMA [DBID]
AI3-52264 [DBID]
ghl.PDMitscherleg0.1278 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Compound Source:

      indole degradation to anthranil and anthranilate PlantCyc CPD-16172
      Linum usitatissimum PlantCyc CPD-16172
      Zea mays subsp. mays PlantCyc CPD-16172

    • Bio Activity:

      2-formylaminobenzaldehyde + H2O -> O-aminobenzaldehyde + formate + H+ PlantCyc CPD-16172
      O-aminobenzaldehyde + NADPH + oxygen -> anthranilate + NADP+ + H2O PlantCyc CPD-16172
      O-aminobenzaldehyde + NADPH + oxygen + H+ -> anthranil + NADP+ + 2 H2O PlantCyc CPD-16172
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1179.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 529237; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri
      1222 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 250 C; Start time: 5 min; CAS no: 529237; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fernando, L.N.; Grun, I.U., Headspace-SPME analysis of volatiles of the ridge gourd (Luffa acutangula) and bitter gourd (Momordica charantia) flowers, Flavour Fragr. J., 16, 2001, 289-293.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 258.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 110.2±22.6 °C
Index of Refraction: 1.640
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.48
ACD/KOC (pH 5.5): 132.58
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.48
ACD/KOC (pH 7.4): 132.58
Polar Surface Area: 43 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 103.4±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0186  (Modified Grain method)
    MP  (exp database):  39 deg C
    BP  (exp database):  82.5 @ 2 mm Hg deg C
    Subcooled liquid VP: 0.0249 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):  2.089e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-009  atm-m3/mole
   Group Method:   1.14E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -6.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7408
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6383
   Biowin6 (MITI Non-Linear Model):   0.7362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2991
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.32 Pa (0.0249 mm Hg)
  Log Koa (Koawin est  ): 7.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-007 
       Octanol/air (Koa) model:  7.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.26E-005 
       Mackay model           :  7.23E-005 
       Octanol/air (Koa) model:  0.000623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3267 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.027
      Log Koc:  0.956 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.653E+004  hours   (2355 days)
    Half-Life from Model Lake : 6.168E+005  hours   (2.57E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.184           4.91         1000       
   Water     38.6            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 501 hr

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