1 hit(s) found in 2.27 seconds
Search term: C18H30O2
Found by conversion query string to chemical structure (full match)
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 7414
Empirical Formula: C17H28O2
Molecular Weight: 264.403
Nominal Mass: 264 Da
Average Mass: 264.403 Da
Monoisotopic Mass: 264.20893 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 2-(4-nonylphenoxy)ethanol
SMILES: O(c1ccc(cc1)CCCCCCCCC)CCO
InChI: InChI=1/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14​-18/h10-13,18H,2-9,14-15H2,1H3
InChIKey: KUXGUCNZFCVULO-UHFFFAOYAB
Associated Data Sources and Commercial Suppliers Filter
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-(p-Nony​lphenoxy)​ethanol

Ethanol, ​2-(4-nony​lphenoxy)-

Poly(oxy-​1,2-ethan​ediyl), a​lpha-(4-n​onylpheny​l)-omega-​hydroxy-

100777-03​-5 [RN]

102735-76​-2 [RN]

104-35-8 [RN]

113595-38​-3 [RN]

120038-12​-2 [RN]

124401-72​-5 [RN]

12612-63-4 [RN]

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 5.87
XLogP: 6.10
ALOGPS: 5.65
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 5.87 ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 5.5): 17026.48 ACD/BCF (pH 7.4): 17026.48
ACD/KOC (pH 5.5): 37172.88 ACD/KOC (pH 7.4): 37172.88
#H bond acceptors: 2 #H bond donors: 1
#Freely Rotating Bonds: 12 Polar Surface Area: 18.46 Å2
Index of Refraction: 1.499 Molar Refractivity: 81.07 cm3
Molar Volume: 275.8 cm3 Polarizability: 32.14 10-24cm3
Surface Tension: 35.9 dyne/cm Density: 0.958 g/cm3
Flash Point: 155.6 °C Enthalpy of Vaporization: 66.87 kJ/mol
Boiling Point: 385.2 °C at 760 mmHg Vapour Pressure: 1.27E-06 mmHg at 25°C
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  1.1
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-007  atm-m3/mole
   Group Method:   1.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -5.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0754
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9402  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7042
   Biowin6 (MITI Non-Linear Model):   0.8115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4800
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.0138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3106 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2753
      Log Koc:  3.440 

 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 = 1.944 (BCF = 87.85)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      763.3  hours   (31.8 days)
    Half-Life from Model Lake :       8463  hours   (352.6 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.45  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       0.275           5.31         1000       
   Water     11.2            360          1000       
   Soil      47.2            720          1000       
   Sediment  41.3            3.24e+003    0          
     Persistence Time: 790 hr




        
Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 19, 4, 4, 0, 6, 0, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
MetalloenzymesACE, angiotensin-converting enzyme1o860.03
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.03
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
KinasesTK, thymidine kinase1kim0.02
Other EnzymesInhA, enoyl ACP reductase1p440.02
KinasesSRC, tyrosine kinase SRC2src0.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Serine ProteasesTrypsin1bju0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesALR2, aldose reductase1ah30.00
Other EnzymesNA, neuraminidase1a4g0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
KinasesHSP90, human heat shock protein 901uy60.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
Serine ProteasesFXa, factor Xa1f0r0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Other EnzymesAChE, acetylcholinesterase1eve0.00