ChemSpider 2D Image | p-Methyldiphenhydramine | C18H23NO

p-Methyldiphenhydramine

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID18776

More details:

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The Merck Index Online

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

p-Methyldiphenhydramine
19804-27-4 [RN]
2-((p-Methyl-α-phenylbenzyl)oxy)ethyl(dimethyl)amine
243-329-7 [EINECS]
4-Methyldiphenhydramine
b-Dimethylaminoethyl 4-Methylbenzhydryl Ether
Ethanamine, 2-[(4-methylphenyl)(phenyl)methoxy]-N,N-dimethyl-
Ethanamine, N,N-dimethyl-2-[(4-methylphenyl)phenylmethoxy]- [ACD/Index Name]
N,N-Dimethyl-2-[(4-methylphenyl)(phenyl)methoxy]ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-[(4-methylphenyl)(phenyl)methoxy]ethanamine [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 362.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 107.0±27.4 °C
Index of Refraction: 1.549
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.28
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 32.14
ACD/KOC (pH 7.4): 173.07
Polar Surface Area: 12 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 265.5±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-005  (Modified Grain method)
    BP  (exp database):  143 @ 0.1 mm Hg deg C
    Subcooled liquid VP: 9.2E-005 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):  142.2
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.390E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -6.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2494
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5826
 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):  0.0123 Pa (9.2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.00658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00876 
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6605 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.335E+004
      Log Koc:  4.125 

 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 = 2.113 (BCF = 129.8)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.355E+005  hours   (9814 days)
    Half-Life from Model Lake :  2.57E+006  hours   (1.071E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0224          2            1000       
   Water     13              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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