PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | MFCD00057822 | C27H56O

MFCD00057822

  • Molecular FormulaC27H56O
  • Average mass396.733 Da
  • Monoisotopic mass396.433105 Da
  • ChemSpider ID67388

More details:






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

1-Heptacosanol [ACD/Index Name] [ACD/IUPAC Name]
1-Heptacosanol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Heptacosanol [French] [ACD/Index Name] [ACD/IUPAC Name]
2004-39-9 [RN]
217-906-9 [EINECS]
Heptacosan-1-ol
Heptacosanol (VAN)
MFCD00057822
[2004-39-9]
1-Heptacosanol (8CI)(9CI)
More...

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

VO02AJN4KP [DBID]
H6764_SIGMA [DBID]
NSC 53829 [DBID]
NSC53829 [DBID]
UNII:VO02AJN4KP [DBID]
UNII-VO02AJN4KP [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 420.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±6.0 kJ/mol
Flash Point: 137.4±6.0 °C
Index of Refraction: 1.458
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 13.10
ACD/LogD (pH 5.5): 11.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 471.7±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) =  12.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 3.24E-009 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):  4.485e-007
       log Kow used: 12.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9675e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-003  atm-m3/mole
   Group Method:   2.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.14  (KowWin est)
  Log Kaw used:  -0.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8258
   Biowin2 (Non-Linear Model)     :   0.5833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9782
   Biowin6 (MITI Non-Linear Model):   0.9631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2473
 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):  4.32E-007 Pa (3.24E-009 mm Hg)
  Log Koa (Koawin est  ): 12.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3901 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.18E+006
      Log Koc:  6.502 

 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: 12.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00675 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.205  hours
    Half-Life from Model Lake :      191.1  hours   (7.961 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       0.172           6.52         1000       
   Water     3.58            360          1000       
   Soil      31              720          1000       
   Sediment  65.2            3.24e+003    0          
     Persistence Time: 1.32e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement