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ChemSpider 2D Image | N,N-diethyl-2-(3-methoxyphenyl)cyclopropan-1-amine | C14H21NO

N,N-diethyl-2-(3-methoxyphenyl)cyclopropan-1-amine

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID14106500

More details:

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

Density: 1.0±0.0 g/cm3
Boiling Point: 310.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 55.1±0.0 kJ/mol
Flash Point: 91.6±0.0 °C
Index of Refraction: 1.534
Molar Refractivity: 67.3±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.50
Polar Surface Area: 12 Å2
Polarizability: 26.7±0.0 10-24cm3
Surface Tension: 37.6±0.0 dyne/cm
Molar Volume: 216.3±0.0 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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000966  (Modified Grain method)
    Subcooled liquid VP: 0.00257 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):  527.1
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.289E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6244
   Biowin2 (Non-Linear Model)     :   0.6217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3254
   Biowin6 (MITI Non-Linear Model):   0.1743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7911
 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):  0.343 Pa (0.00257 mm Hg)
  Log Koa (Koawin est  ): 8.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-006 
       Octanol/air (Koa) model:  5.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000316 
       Mackay model           :  0.0007 
       Octanol/air (Koa) model:  0.00409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1870 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1135
      Log Koc:  3.055 

 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 = 1.848 (BCF = 70.55)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3629  hours   (151.2 days)
    Half-Life from Model Lake : 3.972E+004  hours   (1655 days)

 Removal In Wastewater Treatment:
    Total removal:               9.39  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0813          1.88         1000       
   Water     18.3            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.849           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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