ChemSpider 2D Image | Cb-103 | C15H18N2O

Cb-103

  • Molecular FormulaC15H18N2O
  • Average mass242.316 Da
  • Monoisotopic mass242.141907 Da
  • ChemSpider ID2016983

More details:






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

218457-67-1 [RN]
3-Pyridinamine, 6-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
5-Amino-2-(4-tertbutylphenoxy)pyridine
6-(4-Tert-Butylphenoxy)Pyridin-3-Amine
6-[4-(2-Methyl-2-propanyl)phenoxy]-3-pyridinamin [German] [ACD/IUPAC Name]
6-[4-(2-Methyl-2-propanyl)phenoxy]-3-pyridinamine [ACD/IUPAC Name]
6-[4-(2-Méthyl-2-propanyl)phénoxy]-3-pyridinamine [French] [ACD/IUPAC Name]
Cb-103
[6-(4-tert-butylphenoxy)-3-pyridyl]amine
1,5,2,4-Dioxadithiane 2,2,4,4-tetraoxide [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]
Maybridge1_001148 [DBID]
MFCD00052647 [DBID]
ZINC00152719 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 394.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.2±25.1 °C
Index of Refraction: 1.575
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 80.67
ACD/KOC (pH 5.5): 801.07
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.48
ACD/KOC (pH 7.4): 819.00
Polar Surface Area: 48 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 222.2±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-006  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  13.35
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1259.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -7.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1918
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0443  (months      )
   Biowin4 (Primary Survey Model) :   3.2947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1217
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1364
 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):  0.00751 Pa (5.63E-005 mm Hg)
  Log Koa (Koawin est  ): 11.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0004 
       Octanol/air (Koa) model:  0.0332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0142 
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  0.726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8314 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4961
      Log Koc:  3.696 

 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 = 2.267 (BCF = 184.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.12E+005  hours   (2.967E+004 days)
    Half-Life from Model Lake : 7.768E+006  hours   (3.237E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00597         9.57         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.82            1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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