ChemSpider 2D Image | SI6465500 | C8H11NO

SI6465500

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID21106155

More details:



Featured data source



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

156-43-4 [RN]
205-855-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9TSL224ZSE [DBID]
MFCD00007865 [DBID]
AI3-09042 [DBID]
BRN 0606666 [DBID]
CCRIS 2878 [DBID]
CP 5685 [DBID]
NCGC00091785-01 [DBID]
NSC 3116 [DBID]
NSC3116 [DBID]
P14815_ALDRICH [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 254.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 115.6±0.0 °C
Index of Refraction: 1.545
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.17
ACD/KOC (pH 5.5): 69.82
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 109.39
Polar Surface Area: 35 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 132.2±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) =  1.65
    Log Kow (Exper. database match) =  1.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.022  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2.4 deg C
    BP  (exp database):  254 deg C
    VP  (exp database):  1.05E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7510
       log Kow used: 1.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-007  atm-m3/mole
   Group Method:   2.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.288E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (exp database)
  Log Kaw used:  -5.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5804
   Biowin2 (Non-Linear Model)     :   0.8025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4243
   Biowin6 (MITI Non-Linear Model):   0.3992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3010
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 6.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  6.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  5.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2884 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.79
      Log Koc:  1.769 

 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 = 0.255 (BCF = 1.798)
       log Kow used: 1.24 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      288.1  hours   (12 days)
    Half-Life from Model Lake :       3241  hours   (135.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.224           2.58         1000       
   Water     46.5            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 605 hr




                    

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