ChemSpider 2D Image | 1-Cyclobutyl-N,N-dimethylmethanamine | C7H15N

1-Cyclobutyl-N,N-dimethylmethanamine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID3491772

More details:

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

1-Cyclobutyl-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1-Cyclobutyl-N,N-dimethylmethanamine [ACD/IUPAC Name]
1-Cyclobutyl-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
Cyclobutanemethanamine, N,N-dimethyl- [ACD/Index Name]
(CYCLOBUTYLMETHYL)DIMETHYLAMINE
[(cyclobutylmethyl)(methyl)amino]methyl
91912-27-5 [RN]
AC1N7UR4
AGN-PC-0L8JEB
AKOS005378604
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 120.6±8.0 °C at 760 mmHg
    Vapour Pressure: 15.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.9±3.0 kJ/mol
    Flash Point: 15.3±8.5 °C
    Index of Refraction: 1.458
    Molar Refractivity: 36.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): -1.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 3 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 30.0±3.0 dyne/cm
    Molar Volume: 132.3±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.033e+004
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-005  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.090E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -2.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4884
   Biowin2 (Non-Linear Model)     :   0.3054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4124
   Biowin6 (MITI Non-Linear Model):   0.3697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6925
 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):  1.53E+003 Pa (11.5 mm Hg)
  Log Koa (Koawin est  ): 4.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-009 
       Octanol/air (Koa) model:  7.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-008 
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  6.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4114 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184
      Log Koc:  2.265 

 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 = 0.699 (BCF = 5.002)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.47  hours
    Half-Life from Model Lake :      214.3  hours   (8.93 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                3.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.43            3.15         1000       
   Water     34.9            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 539 hr

    Click to predict properties on the Chemicalize site


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