ChemSpider 2D Image | N'-(3-Chloro-4-ethoxy-5-methoxybenzyl)-N,N-dimethyl-1,3-propanediamine | C15H25ClN2O2

N'-(3-Chloro-4-ethoxy-5-methoxybenzyl)-N,N-dimethyl-1,3-propanediamine

  • Molecular FormulaC15H25ClN2O2
  • Average mass300.824 Da
  • Monoisotopic mass300.160461 Da
  • ChemSpider ID3906196

More details:

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

1,3-Propanediamine, N3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N1,N1-dimethyl- [ACD/Index Name]
N'-(3-Chlor-4-ethoxy-5-methoxybenzyl)-N,N-dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N'-(3-Chloro-4-ethoxy-5-methoxybenzyl)-N,N-dimethyl-1,3-propanediamine [ACD/IUPAC Name]
N'-(3-Chloro-4-éthoxy-5-méthoxybenzyl)-N,N-diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
[(3-CHLORO-4-ETHOXY-5-METHOXYPHENYL)METHYL][3-(DIMETHYLAMINO)PROPYL]AMINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±27.9 °C
Index of Refraction: 1.514
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 34 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 280.8±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-006  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  899
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  858.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -9.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6343
   Biowin2 (Non-Linear Model)     :   0.5262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9812  (months      )
   Biowin4 (Primary Survey Model) :   3.1579  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5202
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 12.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  0.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5146 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6449
      Log Koc:  3.810 

 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 = 1.228 (BCF = 16.91)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+008  hours   (1.047E+007 days)
    Half-Life from Model Lake : 2.742E+009  hours   (1.143E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       2.37e-005       1.27         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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