ChemSpider 2D Image | p-Tolyldiethanolamine | C11H17NO2

p-Tolyldiethanolamine

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID68967

More details:

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

4-Tolyldiethanolamine
2,2'-(4-Methylphenylimino)diethanol
2,2'-(p-Tolylimino)diethanol
2,2'-[(4-Methylphenyl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(4-Methylphenyl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(4-Méthylphényl)imino]diéthanol [French] [ACD/IUPAC Name]
221-359-1 [EINECS]
30771-20-1 [RN]
3077-12-1 [RN]
Ethanol, 2,2'-[(4-methylphenyl)imino]bis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2099156 [DBID]
R00STP10PR [DBID]
01.12.3077 [DBID]
14889_FLUKA [DBID]
164127_ALDRICH [DBID]
3077121 [DBID]
CCRIS 814 [DBID]
NSC 103354 [DBID]
NSC103354 [DBID]
UNII:R00STP10PR [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 339.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 208.9±23.8 °C
Index of Refraction: 1.587
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.62
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 80.99
Polar Surface Area: 44 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 171.7±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) =  1.18
    Log Kow (Exper. database match) =  1.09
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-007  (Modified Grain method)
    BP  (exp database):  339 deg C
    Subcooled liquid VP: 5.31E-006 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):  5423
       log Kow used: 1.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.4e+004 mg/L (37 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.332e+005 mg/L
    Wat Sol (Exper. database match) =  24000.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.449E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (exp database)
  Log Kaw used:  -8.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8215
   Biowin2 (Non-Linear Model)     :   0.6955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7580  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6407
   Biowin6 (MITI Non-Linear Model):   0.6372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6228
 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):  0.000708 Pa (5.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00424 
       Octanol/air (Koa) model:  0.000331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  0.0258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4810 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.511 (BCF = 0.3085)
       log Kow used: 1.09 (expkow database)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.669E+006  hours   (1.529E+005 days)
    Half-Life from Model Lake : 4.002E+007  hours   (1.668E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00556         1.23         1000       
   Water     34.1            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr

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