ChemSpider 2D Image | 2-(2,5-Dimethoxy-4-methylphenyl)cyclobutanamine | C13H19NO2

2-(2,5-Dimethoxy-4-methylphenyl)cyclobutanamine

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID128990

More details:






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

2-(2,5-Dimethoxy-4-methylphenyl)cyclobutanamin [German] [ACD/IUPAC Name]
2-(2,5-Dimethoxy-4-methylphenyl)cyclobutanamine [ACD/IUPAC Name]
2-(2,5-Diméthoxy-4-méthylphényl)cyclobutanamine [French] [ACD/IUPAC Name]
Cyclobutanamine, 2-(2,5-dimethoxy-4-methylphenyl)- [ACD/Index Name]
1823264-50-1 [RN]
2-(2,5-dimethoxy-4-methylphenyl)cyclobutan-1-amine
2-(2,5-dimethoxy-4-methylphenyl)cyclobutylamine
2-Dmpcb
90791-14-3 [RN]
MFCD26406867

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

Density: 1.1±0.1 g/cm3
Boiling Point: 332.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 169.7±35.2 °C
Index of Refraction: 1.537
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 207.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.000654 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):  1488
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  276.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1692
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5784
   Biowin6 (MITI Non-Linear Model):   0.4231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3657
 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):  0.0872 Pa (0.000654 mm Hg)
  Log Koa (Koawin est  ): 9.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4871 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.4
      Log Koc:  2.593 

 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 = 1.433 (BCF = 27.08)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.57E+005  hours   (1.487E+004 days)
    Half-Life from Model Lake : 3.894E+006  hours   (1.623E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0168          2.84         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.206           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement