ChemSpider 2D Image | N,N-Dimethyl-1-(1-phenylcyclobutyl)methanamine | C13H19N

N,N-Dimethyl-1-(1-phenylcyclobutyl)methanamine

  • Molecular FormulaC13H19N
  • Average mass189.297 Da
  • Monoisotopic mass189.151749 Da
  • ChemSpider ID19273380

More details:






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

Cyclobutanemethanamine, N,N-dimethyl-1-phenyl- [ACD/Index Name]
N,N-Dimethyl-1-(1-phenylcyclobutyl)methanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-(1-phenylcyclobutyl)methanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-(1-phénylcyclobutyl)méthanamine [French] [ACD/IUPAC Name]
719262-66-5 [RN]
MFCD13249622

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

Density: 1.0±0.1 g/cm3
Boiling Point: 259.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 101.1±15.6 °C
Index of Refraction: 1.533
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.91
Polar Surface Area: 3 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 194.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00959  (Modified Grain method)
    Subcooled liquid VP: 0.016 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):  822.2
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.66 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-006  atm-m3/mole
   Group Method:   6.89E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -3.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3963
   Biowin2 (Non-Linear Model)     :   0.1387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2823
   Biowin6 (MITI Non-Linear Model):   0.1678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3252
 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):  2.13 Pa (0.016 mm Hg)
  Log Koa (Koawin est  ): 7.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-006 
       Octanol/air (Koa) model:  2.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.000216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6964 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6741
      Log Koc:  3.829 

 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 = 1.814 (BCF = 65.14)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1171  hours   (48.77 days)
    Half-Life from Model Lake : 1.289E+004  hours   (536.9 days)

 Removal In Wastewater Treatment:
    Total removal:               8.65  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           3.03         1000       
   Water     18.6            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.766           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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