ChemSpider 2D Image | N,1-Dimethylcyclobutanamine | C6H13N

N,1-Dimethylcyclobutanamine

  • Molecular FormulaC6H13N
  • Average mass99.174 Da
  • Monoisotopic mass99.104797 Da
  • ChemSpider ID19740028

More details:

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

Cyclobutanamine, N,1-dimethyl- [ACD/Index Name]
N,1-Dimethylcyclobutanamin [German] [ACD/IUPAC Name]
N,1-Dimethylcyclobutanamine [ACD/IUPAC Name]
N,1-Diméthylcyclobutanamine [French] [ACD/IUPAC Name]
(1-Methyl-cyclobutyl)-methylamine
1260982-92-0 [RN]
933722-69-1 [RN]
MFCD32663197
N,1-dimethylcyclobutan-1-amine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 102.4±8.0 °C at 760 mmHg
Vapour Pressure: 33.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: -6.5±15.8 °C
Index of Refraction: 1.450
Molar Refractivity: 31.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 26.4±5.0 dyne/cm
Molar Volume: 117.0±5.0 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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.484e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4755e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.640E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -3.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6702
   Biowin2 (Non-Linear Model)     :   0.7285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5780
   Biowin6 (MITI Non-Linear Model):   0.6284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1600
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.97E+003 Pa (22.3 mm Hg)
  Log Koa (Koawin est  ): 4.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-009 
       Octanol/air (Koa) model:  9.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-008 
       Mackay model           :  8.07E-008 
       Octanol/air (Koa) model:  7.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6190 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.99
      Log Koc:  1.415 

 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 = 0.508 (BCF = 3.218)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.59  hours   (1.108 days)
    Half-Life from Model Lake :      373.6  hours   (15.57 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.621           3.91         1000       
   Water     37.8            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 350 hr

Click to predict properties on the Chemicalize site


Advertisement