ChemSpider 2D Image | ADDA | C20H29NO3

ADDA

  • Molecular FormulaC20H29NO3
  • Average mass331.449 Da
  • Monoisotopic mass331.214752 Da
  • ChemSpider ID20137047

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S,4E,6E,8S,9S)-3-Amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoic acid [ACD/IUPAC Name]
(2S,3S,4E,6E,8S,9S)-3-Amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadiensäure [German] [ACD/IUPAC Name]
(2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHENYLDECA-4,6-DIENOIC ACID
126456-06-2 [RN]
4,6-Decadienoic acid, 3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-, (2S,3S,4E,6E,8S,9S)- [ACD/Index Name]
Acide (2S,3S,4E,6E,8S,9S)-3-amino-9-méthoxy-2,6,8-triméthyl-10-phényl-4,6-décadiénoïque [French] [ACD/IUPAC Name]
ADDA [Wiki]
(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
(2s,3s,8s,9s,4e,6e)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.4±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.81
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.79
Polar Surface Area: 73 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 313.5±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  7.952
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  377.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -10.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6517
   Biowin2 (Non-Linear Model)     :   0.2693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7942  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2551
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6401
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 11.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  0.0826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.0852 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.272 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3283
      Log Koc:  3.516 

 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: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+009  hours   (4.968E+007 days)
    Half-Life from Model Lake : 1.301E+010  hours   (5.42E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00332         0.215        1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 571 hr

Click to predict properties on the Chemicalize site


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