ChemSpider 2D Image | Para-Cresidine | C8H11NO

Para-Cresidine

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID13869579

More details:






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

3-Amino-4-methoxytoluene
120-71-8 [RN]
2-Methoxy-5-methylanilin [German] [ACD/IUPAC Name]
2-Methoxy-5-methylaniline [ACD/IUPAC Name]
2-Méthoxy-5-méthylaniline [French] [ACD/IUPAC Name]
2-Methoxy-5-methylbenzenamine
Benzenamine, 2-methoxy-5-methyl- [ACD/Index Name]
Para Cresidine
Para-Cresidine [Wiki]
p-cresidine
More...

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

103284_ALDRICH [DBID]
46111_RIEDEL [DBID]
65785_FLUKA [DBID]
AIDS019936 [DBID]
AIDS-019936 [DBID]
BRN 0637071 [DBID]
CCRIS 183 [DBID]
HSDB 4107 [DBID]
MFCD00007815 [DBID]
NCGC00090863-01 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Solid Novochemy [NC-00669]
    • Safety:

      20/21/22-36/37/38 Alfa Aesar [L08021]
      26-36/37 Alfa Aesar [L08021]
      IRRITANT Matrix Scientific 022113
  • Gas Chromatography
    • Retention Index (Kovats):

      1294 (estimated with error: 89) NIST Spectra mainlib_71270, replib_229797, replib_291069
    • Retention Index (Normal Alkane):

      1234 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 120718; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 235.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 102.1±15.0 °C
Index of Refraction: 1.549
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.22
ACD/KOC (pH 5.5): 151.28
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 172.84
Polar Surface Area: 35 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 132.0±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) =  1.70
    Log Kow (Exper. database match) =  1.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0316  (Modified Grain method)
    MP  (exp database):  53 deg C
    BP  (exp database):  235 deg C
    Subcooled liquid VP: 0.0572 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):  2810
       log Kow used: 1.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3884.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (exp database)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.8786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4081
   Biowin6 (MITI Non-Linear Model):   0.3427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0014
 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):  7.63 Pa (0.0572 mm Hg)
  Log Koa (Koawin est  ): 7.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-007 
       Octanol/air (Koa) model:  2.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-005 
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  0.000213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.7
      Log Koc:  1.722 

 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 = 0.640 (BCF = 4.363)
       log Kow used: 1.74 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      362.1  hours   (15.09 days)
    Half-Life from Model Lake :       4049  hours   (168.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0938          1.28         1000       
   Water     36.8            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 708 hr




                    

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