ChemSpider | phenylethylthiol

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

experimental physchem properties
- Specific Gravity: 1.02
- Boiling Point: 204-205
- Flash Point: 73(163F)
- Specific Gravity: 1.020
- Refraction Index: 1.5655
predicted physchem properties
- Boiling Point: 205
  - units: deg C / mmHg

miscellaneous
- Safety: WARNING: Irritates lungs, eyes, skin

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.148	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.15	ACD/LogD (pH 7.4):	3.15
ACD/BCF (pH 5.5):	145.35	ACD/BCF (pH 7.4):	145.35
ACD/KOC (pH 5.5):	1228.74	ACD/KOC (pH 7.4):	1228.74
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	25.3 Å²
Index of Refraction:	1.557	Molar Refractivity:	44.023 cm³
Molar Volume:	136.794 cm³	Polarizability:	17.452 10^-24cm³
Surface Tension:	36.4560012817383 dyne/cm	Density:	1.01 g/cm³
Flash Point:	73.889 °C	Enthalpy of Vaporization:	42.118 kJ/mol
Boiling Point:	202.901 °C at 760 mmHg	Vapour Pressure:	0.40599998831749 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.08
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.281  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  205 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.6
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-004  atm-m3/mole
   Group Method:   2.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.243E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -2.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8098
   Biowin2 (Non-Linear Model)     :   0.9451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3918
   Biowin6 (MITI Non-Linear Model):   0.3977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6516
     BioHC Half-Life (days)     :   4.4838

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.4 Pa (0.258 mm Hg)
  Log Koa (Koawin est  ): 5.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-008 
       Octanol/air (Koa) model:  4.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-006 
       Mackay model           :  6.98E-006 
       Octanol/air (Koa) model:  3.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0232 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.768  hours
    Half-Life from Model Lake :      139.7  hours   (5.82 days)

 Removal In Wastewater Treatment:
    Total removal:              17.80  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.22  percent
    Total to Air:               10.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            12.8         1000       
   Water     19.7            360          1000       
   Soil      78              720          1000       
   Sediment  0.482           3.24e+003    0          
     Persistence Time: 407 hr

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.95
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.71
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.43
Other Enzymes	HIVPR, HIV protease	1hpx	0.41
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.37
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.06
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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phenylethylthiol

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