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ChemSpider 2D Image | 1730941 | C5H13N

1730941

  • Molecular FormulaC5H13N
  • Average mass87.163 Da
  • Monoisotopic mass87.104797 Da
  • ChemSpider ID76275

More details:






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

14610-37-8 [RN]
1730941
238-646-2 [EINECS]
2-Propanamine, N,2-dimethyl- [ACD/Index Name]
MFCD00042853 [MDL number]
N,2-Dimethyl-2-propanamin [German] [ACD/IUPAC Name]
N,2-Dimethyl-2-propanamine [ACD/IUPAC Name]
N,2-Diméthyl-2-propanamine [French] [ACD/IUPAC Name]
N,2-Dimethylpropan-2-amine
n-methyl-tert.-butylamine
More...

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

e2 [DBID]
NSC225074 [DBID]
NSC225080 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 66.0±8.0 °C at 760 mmHg
Vapour Pressure: 154.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.8±3.0 kJ/mol
Flash Point: -26.1±0.0 °C
Index of Refraction: 1.395
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 119.9±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  68.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  141  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.241e+005
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9029e+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 :   3.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -2.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6759
   Biowin2 (Non-Linear Model)     :   0.7609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8189  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5554
   Biowin6 (MITI Non-Linear Model):   0.5502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3609
 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):  1.84E+004 Pa (138 mm Hg)
  Log Koa (Koawin est  ): 3.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-010 
       Octanol/air (Koa) model:  2.39E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-009 
       Mackay model           :  1.3E-008 
       Octanol/air (Koa) model:  1.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7666 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.54
      Log Koc:  1.737 

 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 = 0.216 (BCF = 1.644)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.01  hours
    Half-Life from Model Lake :        242  hours   (10.08 days)

 Removal In Wastewater Treatment:
    Total removal:               3.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                2.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.813           3.96         1000       
   Water     43.3            360          1000       
   Soil      55.8            720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 302 hr




                    

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