ChemSpider 2D Image | TRANS,TRANS-FARNESYL BROMIDE | C15H25Br

TRANS,TRANS-FARNESYL BROMIDE

  • Molecular FormulaC15H25Br
  • Average mass285.263 Da
  • Monoisotopic mass284.113953 Da
  • ChemSpider ID4517976

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-1-Brom-3,7,11-trimethyl-2,6,10-dodecatrien [German] [ACD/IUPAC Name]
(2E,6E)-1-Bromo-3,7,11-trimethyl-2,6,10-dodecatriene [ACD/IUPAC Name]
(2E,6E)-1-Bromo-3,7,11-triméthyl-2,6,10-dodécatriène [French] [ACD/IUPAC Name]
(2E,6E)-1-Bromo-3,7,11-trimethyldodeca-2,6,10-triene
2,6,10-Dodecatriene, 1-bromo-3,7,11-trimethyl-, (2E,6E)- [ACD/Index Name]
28290-41-7 [RN]
trans,trans-1-Bromo-3,7,11-trimethyl-2,6,10-dodecatriene
TRANS,TRANS-FARNESYL BROMIDE
(2E,6E)-
(6E,10E)-12-bromo-2,6,10-trimethyldodeca-2,6,10-triene
More...

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

MFCD00054465 [DBID]
331929_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 152.2±13.6 °C
Index of Refraction: 1.498
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31242.74
ACD/KOC (pH 5.5): 57401.79
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31242.74
ACD/KOC (pH 7.4): 57401.79
Polar Surface Area: 0 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 269.6±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00179  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  0.005075
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  1.312  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5656
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2275
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7863
 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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 6.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  4.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  3.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.2448 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    92.654373 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.811 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.386E+004
      Log Koc:  4.642 

 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 = 4.022 (BCF = 1.053e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.502 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.725  hours
    Half-Life from Model Lake :      160.4  hours   (6.685 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.17  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    86.64  percent
    Total to Air:                7.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00378         0.231        1000       
   Water     1.97            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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