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ChemSpider 2D Image | CHEMBRDG-BB 9071320 | C14H16N2O

CHEMBRDG-BB 9071320

  • Molecular FormulaC14H16N2O
  • Average mass228.290 Da
  • Monoisotopic mass228.126266 Da
  • ChemSpider ID630042

More details:

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

1,2-Benzenediamine, N1-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
5729-16-8 [RN]
CHEMBRDG-BB 9071320
N-(4-Methoxybenzyl)-1,2-benzenediamine [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-1,2-benzènediamine [French] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-1,2-benzoldiamin [German] [ACD/IUPAC Name]
n-(4-methoxybenzyl)benzene-1,2-diamine
N1-(4-Methoxybenzyl)benzene-1,2-diamine
N1-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
(2-aminophenyl)(4-methoxybenzyl)amine
More...

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

A3164/0133891 [DBID]
ZINC00124768 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 397.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.3±23.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 71.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 43.76
    ACD/KOC (pH 5.5): 479.21
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.22
    ACD/KOC (pH 7.4): 637.55
    Polar Surface Area: 47 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 195.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-006  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  414.9
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.845E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3033
   Biowin2 (Non-Linear Model)     :   0.1420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0767
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3919
 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):  0.00581 Pa (4.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000516 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.5158 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): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3077
      Log Koc:  3.488 

 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 = 0.990 (BCF = 9.776)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+008  hours   (5.228E+006 days)
    Half-Life from Model Lake : 1.369E+009  hours   (5.704E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       6.48e-005       1.23         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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