Found 1 result

Search term: DVMJYVSFWOSELO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-tert-butyl-2-((cyclohexylamino)methyl)-6-methylphenol | C18H29NO

4-tert-butyl-2-((cyclohexylamino)methyl)-6-methylphenol

  • Molecular FormulaC18H29NO
  • Average mass275.429 Da
  • Monoisotopic mass275.224915 Da
  • ChemSpider ID210656

More details:

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

2-[(Cyclohexylamino)methyl]-6-methyl-4-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-[(Cyclohexylamino)methyl]-6-methyl-4-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-[(Cyclohexylamino)méthyl]-6-méthyl-4-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
4-tert-butyl-2-((cyclohexylamino)methyl)-6-methylphenol
Phenol, 2-[(cyclohexylamino)methyl]-4-(1,1-dimethylethyl)-6-methyl- [ACD/Index Name]
4-(tert-Butyl)-2-((cyclohexylamino)methyl)-6-methylphenol
6640-90-0 [RN]
76765-27-0 [RN]
TBMMP

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

NCGC00013587 [DBID]
NCI60_004141 [DBID]
NCIStruc1_000477 [DBID]
NCIStruc2_000423 [DBID]
NSC48160 [DBID]
NSC-48160 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 67.2±17.2 °C
Index of Refraction: 1.539
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 5.32
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 5.96
ACD/KOC (pH 7.4): 26.24
Polar Surface Area: 32 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 272.8±5.0 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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-007  (Modified Grain method)
    Subcooled liquid VP: 7.54E-006 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):  7.612
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -7.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7568
   Biowin2 (Non-Linear Model)     :   0.4925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1724
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6094
 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):  0.00101 Pa (7.54E-006 mm Hg)
  Log Koa (Koawin est  ): 13.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0973 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0091 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.599E+004
      Log Koc:  4.663 

 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 = 3.752 (BCF = 5645)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+006  hours   (5.592E+004 days)
    Half-Life from Model Lake : 1.464E+007  hours   (6.101E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00329         2.04         1000       
   Water     4.18            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  44              8.1e+003     0          
     Persistence Time: 3.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement