ChemSpider 2D Image | 2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanamine | C27H47NO

2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanamine

  • Molecular FormulaC27H47NO
  • Average mass401.668 Da
  • Monoisotopic mass401.365753 Da
  • ChemSpider ID17333259

More details:

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

2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanamin [German] [ACD/IUPAC Name]
2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanamine [ACD/IUPAC Name]
2,8-Diméthyl-2-(4,8,12-triméthyltridécyl)-6-chromanamine [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-amine, 3,4-dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)- [ACD/Index Name]
2,8-DIMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-3,4-DIHYDRO-1-BENZOPYRAN-6-AMINE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 506.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 231.5±20.3 °C
Index of Refraction: 1.500
Molar Refractivity: 127.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 10.42
ACD/LogD (pH 5.5): 8.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1026856.81
ACD/LogD (pH 7.4): 8.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1779355.50
Polar Surface Area: 35 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 434.1±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) =  10.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  2.415e-006
       log Kow used: 10.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1102e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-006  atm-m3/mole
   Group Method:   2.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.65  (KowWin est)
  Log Kaw used:  -3.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3799
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7566  (months      )
   Biowin4 (Primary Survey Model) :   2.9464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0610
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0639
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.0323 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.008E+006
      Log Koc:  6.478 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.192  hours
    Half-Life from Model Lake :      246.5  hours   (10.27 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0107          1.12         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement