ChemSpider 2D Image | J5RJO46I1F | C8H11NO

J5RJO46I1F

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID90926

More details:

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

70853-94-0 [RN]
Benzenamine, N-hydroxy-2,4-dimethyl- [ACD/Index Name]
J5RJO46I1F
N-Hydroxy-2,4-dimethylanilin [German] [ACD/IUPAC Name]
N-Hydroxy-2,4-dimethylaniline [ACD/IUPAC Name]
N-Hydroxy-2,4-diméthylaniline [French] [ACD/IUPAC Name]
2,4-dimethylphenylhydroxylamine
3-15-00-00023 [Beilstein]
3-15-00-00023 (Beilstein Handbook Reference) [Beilstein]
4594-77-8 [RN]
More...

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

BRN 3237398 [DBID]
CCRIS 5435 [DBID]
NSC337227 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 239.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 108.5±20.7 °C
Index of Refraction: 1.609
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 129.02
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.17
ACD/KOC (pH 7.4): 127.12
Polar Surface Area: 32 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 122.4±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000431  (Modified Grain method)
    Subcooled liquid VP: 0.000873 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):  1310
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5452.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.939E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -6.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7916
   Biowin2 (Non-Linear Model)     :   0.9016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4116
   Biowin6 (MITI Non-Linear Model):   0.3870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  0.116 Pa (0.000873 mm Hg)
  Log Koa (Koawin est  ): 8.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  0.000174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00093 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.0137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3752 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.7
      Log Koc:  2.365 

 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 = 0.938 (BCF = 8.679)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+005  hours   (6145 days)
    Half-Life from Model Lake : 1.609E+006  hours   (6.704E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0356          3.99         1000       
   Water     22              900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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