ChemSpider 2D Image | NSC 521754 | C10H9NO2

NSC 521754

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID74683

More details:

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

10601-19-1 [RN]
1H-Indole-3-carboxaldehyde, 5-methoxy- [ACD/Index Name]
234-220-5 [EINECS]
3-Formyl-5-methoxyindole
5-Methoxy-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
5-Methoxy-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
5-Méthoxy-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
5-METHOXY-INDOL-3-ALDEHYDE
5-methoxyindole-3-carbaldehyde
5-Methoxyindole-3-carboxaldehyde
More...

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

63C50ZW2D0 [DBID]
MFCD00005623 [DBID]
CCRIS 4693 [DBID]
M14943_ALDRICH [DBID]
MLS000575461 [DBID]
NSC521754 [DBID]
SMR000184711 [DBID]
UNII:63C50ZW2D0 [DBID]
UNII-63C50ZW2D0 [DBID]
ZERO/005117 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 375.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 180.7±22.3 °C
Index of Refraction: 1.680
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.28
ACD/KOC (pH 5.5): 267.55
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.28
ACD/KOC (pH 7.4): 267.55
Polar Surface Area: 42 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 137.5±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000324 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):  1520
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-010  atm-m3/mole
   Group Method:   8.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.144E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0807
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8309
   Biowin6 (MITI Non-Linear Model):   0.8844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6754
 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):  0.0432 Pa (0.000324 mm Hg)
  Log Koa (Koawin est  ): 10.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-005 
       Octanol/air (Koa) model:  0.00324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0025 
       Mackay model           :  0.00552 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.1051 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.9
      Log Koc:  2.155 

 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 = 0.727 (BCF = 5.33)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.139E+004  hours   (3808 days)
    Half-Life from Model Lake :  9.97E+005  hours   (4.154E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0761          1.21         1000       
   Water     29.4            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 505 hr

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