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ChemSpider 2D Image | Vitamin D4 (Dihydrotachysterol) | C28H46O

Vitamin D4 (Dihydrotachysterol)

  • Molecular FormulaC28H46O
  • Average mass398.664 Da
  • Monoisotopic mass398.354858 Da
  • ChemSpider ID4444485

  • Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 13:59, Oct 6, 2015
Reason for deprecation: Deprecate record: Missing all stereo.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Vitamin D4 (Dihydrotachysterol)
(5Z,7E,22E)-9,10-Secoergosta-5,7,22-trien-3-ol [ACD/IUPAC Name]
(5Z,7E,22E)-9,10-Secoergosta-5,7,22-trien-3-ol [German] [ACD/IUPAC Name]
(5Z,7E,22E)-9,10-Sécoergosta-5,7,22-trién-3-ol [French] [ACD/IUPAC Name]
9,10-secoergosta-5,7,22-trien-3-ol, (5Z,7E,22E)-
Cyclohexanol, 4-methyl-3-[(2E)-2-[octahydro-7a-methyl-1-[(2E)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (3Z)- [ACD/Index Name]
DHT
Dht Intensol
67-96-9 [RN]
9,10-Secoergosta-5,7,22-trien-3-ol, (3β,5E,7E,10α,22E)-
More...

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

AT 10 [DBID]
HSDB 3314 [DBID]
PubChem Substance ID 329831176 [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: 499.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.4±6.0 kJ/mol
Flash Point: 217.6±15.1 °C
Index of Refraction: 1.569
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.86
ACD/LogD (pH 5.5): 8.75
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1366151.88
ACD/LogD (pH 7.4): 8.75
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1366151.88
Polar Surface Area: 20 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 397.3±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) =  10.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-010  (Modified Grain method)
    MP  (exp database):  126 deg C
    Subcooled liquid VP: 5.26E-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):  1.207e-005
       log Kow used: 10.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.45  (KowWin est)
  Log Kaw used:  -1.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5325
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1624
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4368
 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):  7.01E-007 Pa (5.26E-009 mm Hg)
  Log Koa (Koawin est  ): 12.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28 
       Octanol/air (Koa) model:  0.453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.3085 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 358.9085 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.921 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.457 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1013.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =  1020.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.629 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.618 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.505E+006
      Log Koc:  6.399 

 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: 10.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000374 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.163  hours
    Half-Life from Model Lake :      223.7  hours   (9.323 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       0.000406        0.0262       1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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