ChemSpider 2D Image | 1-Methylcyclobutanamine | C5H11N

1-Methylcyclobutanamine

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID14546297

More details:






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

1-Methylcyclobutanamin [German] [ACD/IUPAC Name]
1-Methylcyclobutanamine [ACD/IUPAC Name]
1-Méthylcyclobutanamine [French] [ACD/IUPAC Name]
Cyclobutanamine, 1-methyl- [ACD/Index Name]
MFCD08445778 [MDL number]
(1-methylcyclobutyl)amine
(1-methylcyclobutyl)amine hydrochloride
(1-methylcyclobutyl)amine|1-methylcyclobutanamine|cyclobutanamine, 1-methyl-
[40571-47-9]
174886-05-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD09997048 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-18236]
    • Safety:

      20/21/22 Novochemy [NC-18236]
      20/21/36/37/39 Novochemy [NC-18236]
      GHS07; GHS09 Novochemy [NC-18236]
      H304; H403 Novochemy [NC-18236]
      P305+P351+P338; P376; P270 Novochemy [NC-18236]
      R22 Novochemy [NC-18236]
      Warning Novochemy [NC-18236]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 92.7±8.0 °C at 760 mmHg
Vapour Pressure: 51.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: -9.2±9.7 °C
Index of Refraction: 1.461
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 97.0±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.489e+005
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7942e+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 :   1.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.235E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6769
   Biowin2 (Non-Linear Model)     :   0.7661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8233  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6193
   Biowin6 (MITI Non-Linear Model):   0.7132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2395
 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):  3.73E+003 Pa (28 mm Hg)
  Log Koa (Koawin est  ): 4.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-010 
       Octanol/air (Koa) model:  7.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-008 
       Mackay model           :  6.43E-008 
       Octanol/air (Koa) model:  5.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3542 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.67E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.42
      Log Koc:  1.241 

 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 = 0.149 (BCF = 1.409)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      52.89  hours   (2.204 days)
    Half-Life from Model Lake :      654.4  hours   (27.26 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             11.5         1000       
   Water     43.1            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 343 hr




                    

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