ChemSpider 2D Image | (2S)-2,5,7,8-Tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-6-chromanamine | C29H51NO

(2S)-2,5,7,8-Tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-6-chromanamine

  • Molecular FormulaC29H51NO
  • Average mass429.721 Da
  • Monoisotopic mass429.397064 Da
  • ChemSpider ID8356572

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2,5,7,8-Tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-6-chromanamin [German] [ACD/IUPAC Name]
(2S)-2,5,7,8-Tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-6-chromanamine [ACD/IUPAC Name]
(2S)-2,5,7,8-Tétraméthyl-2-[(4S,8S)-4,8,12-triméthyltridécyl]-6-chromanamine [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-amine, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-, (2S)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 533.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 246.2±23.4 °C
Index of Refraction: 1.501
Molar Refractivity: 137.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 11.34
ACD/LogD (pH 5.5): 9.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3038137.00
ACD/LogD (pH 7.4): 9.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4183751.00
Polar Surface Area: 35 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 466.6±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) =  11.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-010  (Modified Grain method)
    Subcooled liquid VP: 5.98E-008 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):  1.876e-007
       log Kow used: 11.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7202e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-005  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.74  (KowWin est)
  Log Kaw used:  -3.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4759
   Biowin2 (Non-Linear Model)     :   0.1027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0780
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6166
 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):  7.97E-006 Pa (5.98E-008 mm Hg)
  Log Koa (Koawin est  ): 15.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.3043 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.569E+006
      Log Koc:  6.933 

 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: 11.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.748  hours
    Half-Life from Model Lake :      247.4  hours   (10.31 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       0.00467         1.11         1000       
   Water     0.742           4.32e+003    1000       
   Soil      39.9            8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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