Found 1 result

Search term: FLNVGZMDLLIECD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4,4'-Methylenebis(2-isopropyl-6-methylaniline) | C21H30N2

4,4'-Methylenebis(2-isopropyl-6-methylaniline)

  • Molecular FormulaC21H30N2
  • Average mass310.476 Da
  • Monoisotopic mass310.240906 Da
  • ChemSpider ID140492

More details:

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

16298-38-7 [RN]
1Y1&R BZ C1 E1R DZ C1 EY1&1 [WLN]
4,4'-Methanediylbis[2-methyl-6-(propan-2-yl)aniline]
4,4'-Methylenbis(2-isopropyl-6-methylanilin) [German] [ACD/IUPAC Name]
4,4'-Methylene-bis(2-isopropyl-6-methyl aniline)
4,4'-Methylenebis(2-isopropyl-6-methylaniline) [ACD/IUPAC Name]
4,4'-Méthylènebis(2-isopropyl-6-méthylaniline) [French] [ACD/IUPAC Name]
4,4'-methylenebis(2-methyl-6-isopropylaniline)
4,4'-Methylenebis[2-methyl-6-(1-methylethyl)benzenamine
Benzenamine, 4,4'-methylenebis[2-methyl-6-(1-methylethyl)- [ACD/Index Name]
More...

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

ZINC01081378 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 453.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 273.7±26.8 °C
Index of Refraction: 1.581
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1104.66
ACD/KOC (pH 5.5): 4831.78
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1470.68
ACD/KOC (pH 7.4): 6432.76
Polar Surface Area: 52 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 306.1±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 6.1E-007 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):  0.05534
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-010  atm-m3/mole
   Group Method:   9.52E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -7.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4056
   Biowin2 (Non-Linear Model)     :   0.0888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8689  (months      )
   Biowin4 (Primary Survey Model) :   2.8404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4847
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4476
 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):  8.13E-005 Pa (6.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.571 
       Mackay model           :  0.747 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0815 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): 0.659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.439E+005
      Log Koc:  5.536 

 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 = 4.065 (BCF = 1.161e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.084E+007  hours   (4.515E+005 days)
    Half-Life from Model Lake : 1.182E+008  hours   (4.926E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.000638        2.47         1000       
   Water     2.01            1.44e+003    1000       
   Soil      47.5            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 5.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement