ChemSpider 2D Image | 4-tert-butyl-N-hydroxybenzenecarboximidamide | C11H16N2O

4-tert-butyl-N-hydroxybenzenecarboximidamide

  • Molecular FormulaC11H16N2O
  • Average mass192.258 Da
  • Monoisotopic mass192.126266 Da
  • ChemSpider ID296750

More details:

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

175204-39-4 [RN]
4-(tert-butyl)-N'-hydroxybenzenecarboximidamide
4-tert-butyl-N'-hydroxybenzene-1-carboximidamide
4-tert-butyl-N'-hydroxybenzenecarboximidamide
4-tert-butyl-N-hydroxybenzenecarboximidamide
Benzenecarboximidamide, 4-(1,1-dimethylethyl)-N-hydroxy- [ACD/Index Name]
N-Hydroxy-4-(2-methyl-2-propanyl)benzenecarboximidamide [ACD/IUPAC Name]
N-Hydroxy-4-(2-méthyl-2-propanyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
N-Hydroxy-4-(2-methyl-2-propanyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
(E)-4-TERT-BUTYL-N`-HYDROXYBENZENE-1-CARBOXIMIDAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00082855 [DBID]
Maybridge4_002894 [DBID]
NSC341972 [DBID]
ZINC04288390 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 330.3±35.0 °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: 153.6±25.9 °C
Index of Refraction: 1.531
Molar Refractivity: 56.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 29.16
ACD/KOC (pH 5.5): 355.71
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.79
ACD/KOC (pH 7.4): 485.46
Polar Surface Area: 59 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 182.7±7.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  456.5
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  672.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4721
   Biowin2 (Non-Linear Model)     :   0.1908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2419
   Biowin6 (MITI Non-Linear Model):   0.1104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 10.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6553 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8465
      Log Koc:  3.928 

 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 = 1.122 (BCF = 13.24)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.554E+006  hours   (3.564E+005 days)
    Half-Life from Model Lake : 9.332E+007  hours   (3.888E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000842        9.63         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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