ChemSpider 2D Image | MFCD00130070 | C10H21NO

MFCD00130070

  • Molecular FormulaC10H21NO
  • Average mass171.280 Da
  • Monoisotopic mass171.162308 Da
  • ChemSpider ID58789

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

256-974-4 [EINECS]
2-Isopropyl-N,2,3-trimethylbutanamid [German] [ACD/IUPAC Name]
2-isopropyl-N,2,3-trimethylbutanamide [ACD/IUPAC Name]
2-Isopropyl-N,2,3-triméthylbutanamide [French] [ACD/IUPAC Name]
51115-67-4 [RN]
Butanamide, N,2,3-trimethyl-2-(1-methylethyl)- [ACD/Index Name]
Methyl diisopropyl propionamide
MFCD00130070
N,2,3-trimethyl-2-(propan-2-yl)butanamide
N,2,3-Trimethyl-2-isopropylbutamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6QOP5A9489 [DBID]
UNII:6QOP5A9489 [DBID]
UNII-6QOP5A9489 [DBID]
ZINC02020134 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 233.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 132.0±3.4 °C
Index of Refraction: 1.431
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.44
ACD/KOC (pH 5.5): 410.68
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.44
ACD/KOC (pH 7.4): 410.68
Polar Surface Area: 29 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 200.3±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00287  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  84 @ 0.35 mm Hg deg C
    Subcooled liquid VP: 0.00607 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):  459.1
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6516.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -5.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.8241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2979
   Biowin6 (MITI Non-Linear Model):   0.2284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8752
 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):  0.809 Pa (0.00607 mm Hg)
  Log Koa (Koawin est  ): 7.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  1.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.000814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3891 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  348.7
      Log Koc:  2.542 

 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 = 1.212 (BCF = 16.3)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4306  hours   (179.4 days)
    Half-Life from Model Lake : 4.709E+004  hours   (1962 days)

 Removal In Wastewater Treatment:
    Total removal:               3.05  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.382           11.5         1000       
   Water     21.7            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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