ChemSpider 2D Image | 4-[(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl]-1,2-benzenediol | C21H30O2

4-[(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl]-1,2-benzenediol

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID4509046

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Benzenediol, 4-(1-ethenyl-1,5,9-trimethyl-4,8-decadienyl)-
1,2-Benzenediol, 4-[(4E)-1-ethenyl-1,5,9-trimethyl-4,8-decadien-1-yl]- [ACD/Index Name]
4-[(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(6E)-3,7,11-Triméthyl-1,6,10-dodécatrién-3-yl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
3-(3,4-Dihydroxyphenyl)-3,7,11-trimethyl-1,6,10-dodecatriene
4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
4-nerolidylcatechol
74683-11-7 [RN]

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

AIDS003906 [DBID]
AIDS-003906 [DBID]
NSC692990 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 461.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 203.4±20.0 °C
Index of Refraction: 1.537
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29830.26
ACD/KOC (pH 5.5): 55530.51
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29600.61
ACD/KOC (pH 7.4): 55102.99
Polar Surface Area: 40 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 316.5±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.007014
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -6.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6455
   Biowin2 (Non-Linear Model)     :   0.2038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2049
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.3623 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.175003 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.150 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.268E+006
      Log Koc:  6.356 

 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 = 3.590 (BCF = 3894)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.803E+005  hours   (1.585E+004 days)
    Half-Life from Model Lake : 4.149E+006  hours   (1.729E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00355         0.242        1000       
   Water     1.92            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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