ChemSpider 2D Image | 2-(tert-Butylcarbamyl)aniline | C11H16N2O

2-(tert-Butylcarbamyl)aniline

  • Molecular FormulaC11H16N2O
  • Average mass192.258 Da
  • Monoisotopic mass192.126266 Da
  • ChemSpider ID452390

More details:






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

2-(tert-Butylcarbamyl)aniline
2-Amino-N-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
2-Amino-N-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
2-amino-N-tert-butylbenzamide
Benzamide, 2-amino-N-(1,1-dimethylethyl)- [ACD/Index Name]
(2-aminophenyl)-N-(tert-butyl)carboxamide
[1203-89-0]
1203-89-0 [RN]
2-[(tert-Butyl)carbamoyl]aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/13513043 [DBID]
EU-0085947 [DBID]
MFCD00060601 [DBID]
ZERO/006297 [DBID]
ZINC00098465 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 359.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.3±23.2 °C
Index of Refraction: 1.551
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.03
ACD/KOC (pH 5.5): 318.33
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.03
ACD/KOC (pH 7.4): 318.37
Polar Surface Area: 55 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 181.6±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-006  (Modified Grain method)
    Subcooled liquid VP: 4E-005 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):  553.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4485
   Biowin2 (Non-Linear Model)     :   0.3407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2108
   Biowin6 (MITI Non-Linear Model):   0.0811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9643
 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):  0.00533 Pa (4E-005 mm Hg)
  Log Koa (Koawin est  ): 12.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000563 
       Octanol/air (Koa) model:  0.278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1314 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.16
      Log Koc:  1.925 

 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 = 1.047 (BCF = 11.14)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+008  hours   (8.414E+006 days)
    Half-Life from Model Lake : 2.203E+009  hours   (9.179E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.61e-005       2.46         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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