ChemSpider 2D Image | (Z)-?-amylcinnamyl alcohol | C14H20O

(Z)-?-amylcinnamyl alcohol

  • Molecular FormulaC14H20O
  • Average mass204.308 Da
  • Monoisotopic mass204.151413 Da
  • ChemSpider ID20122674

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Benzyliden-1-heptanol [German] [ACD/IUPAC Name]
(2Z)-2-Benzylidene-1-heptanol [ACD/IUPAC Name]
(2Z)-2-Benzylidène-1-heptanol [French] [ACD/IUPAC Name]
(Z)-?-amylcinnamyl alcohol
1-Heptanol, 2-(phenylmethylene)-, (2Z)- [ACD/Index Name]
2-Amyl-3-phenyl-2-propen-1-ol
2-pentyl-3-phenylprop-2-en-1-ol
943517-69-9 [RN]
α-AMYLCINNAMYL ALCOHOL, (Z)-
(2E)-2-Pentyl-3-phenyl-2-propen-1-ol
More...

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

36J0A47E6X [DBID]
UNII:36J0A47E6X [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: 331.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 134.1±15.1 °C
Index of Refraction: 1.547
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1489.82
ACD/KOC (pH 5.5): 6500.22
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1489.82
ACD/KOC (pH 7.4): 6500.22
Polar Surface Area: 20 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 210.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-005  (Modified Grain method)
    Subcooled liquid VP: 3.36E-005 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):  25.72
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-007  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -4.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0455
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2280  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5602
   Biowin6 (MITI Non-Linear Model):   0.6053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3690
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00448 Pa (3.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00067 
       Octanol/air (Koa) model:  0.000174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0236 
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  0.0137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4332 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1046
      Log Koc:  3.020 

 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 = 2.003 (BCF = 100.7)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1364  hours   (56.85 days)
    Half-Life from Model Lake :   1.5E+004  hours   (625.2 days)

 Removal In Wastewater Treatment:
    Total removal:              47.98  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0272          0.277        1000       
   Water     22.8            360          1000       
   Soil      70.9            720          1000       
   Sediment  6.26            3.24e+003    0          
     Persistence Time: 489 hr

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