ChemSpider 2D Image | NSC 88872 | C10H9NO

NSC 88872

  • Molecular FormulaC10H9NO
  • Average mass159.185 Da
  • Monoisotopic mass159.068420 Da
  • ChemSpider ID227492

More details:

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

1H-Indole-3-carbaldehyde, 5-methyl-
1H-Indole-3-carboxaldehyde, 5-methyl- [ACD/Index Name]
52562-50-2 [RN]
5-Methyl-1H-indol-3-carbaldehyd [German] [ACD/IUPAC Name]
5-Methyl-1H-indole-3-carbaldehyde [ACD/IUPAC Name]
5-Méthyl-1H-indole-3-carbaldéhyde [French] [ACD/IUPAC Name]
5-Methylindole-3-carboxaldehyde
NSC 88872
1H-Indole-3-carboxaldehyde, 5-methyl- (9CI)
3-Carboxaldehyde, 5-methylindole-
More...

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

MFCD00022720 [DBID]
134139_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC88872 [DBID]
ZERO/005313 [DBID]
ZINC01304646 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 348.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 172.3±29.8 °C
Index of Refraction: 1.699
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.98
ACD/KOC (pH 5.5): 424.97
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.98
ACD/KOC (pH 7.4): 424.97
Polar Surface Area: 33 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 129.8±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00015  (Modified Grain method)
    Subcooled liquid VP: 0.000668 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):  721.7
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  641.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   1.12E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7243
   Biowin6 (MITI Non-Linear Model):   0.8118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2052
 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):  0.0891 Pa (0.000668 mm Hg)
  Log Koa (Koawin est  ): 9.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  0.000514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  0.0395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6068 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325.2
      Log Koc:  2.512 

 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 = 1.086 (BCF = 12.19)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.596E+004  hours   (2748 days)
    Half-Life from Model Lake : 7.196E+005  hours   (2.998E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.104           1.98         1000       
   Water     24.1            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 553 hr

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