ChemSpider | 2-Butan(~2~H)ol

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

ACD/LogP:	0.683	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.68	ACD/LogD (pH 7.4):	0.68
ACD/BCF (pH 5.5):	1.94	ACD/BCF (pH 7.4):	1.94
ACD/KOC (pH 5.5):	56.02	ACD/KOC (pH 7.4):	56.02
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.393	Molar Refractivity:	22.074 cm³
Molar Volume:	92.445 cm³	Polarizability:	8.751 10^-24cm³
Surface Tension:	24.3740005493164 dyne/cm	Density:	0.813 g/cm³
Flash Point:	26.667 °C	Enthalpy of Vaporization:	40.75 kJ/mol
Boiling Point:	96.608 °C at 760 mmHg	Vapour Pressure:	25.2439994812012 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) =  0.77
    Log Kow (Exper. database match) =  0.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -114.7 deg C
    BP  (exp database):  99.5 deg C
    VP  (exp database):  6.70E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.304e+005
       log Kow used: 0.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.81e+005 mg/L (25 deg C)
        Exper. Ref:  HEFTER,GT (1984A)
     Water Sol (Exper. database match) =  1.25e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0288e+005 mg/L
    Wat Sol (Exper. database match) =  181000.00
       Exper. Ref:  HEFTER,GT (1984A)
    Wat Sol (Exper. database match) =  125000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-006  atm-m3/mole
   Group Method:   1.62E-005  atm-m3/mole
   Exper Database: 9.06E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (exp database)
  Log Kaw used:  -3.431  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.041
      Log Koa (experimental database):  3.850

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6523
   Biowin6 (MITI Non-Linear Model):   0.8530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6698
 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):  893 Pa (6.7 mm Hg)
  Log Koa (Exp database): 3.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-009 
       Octanol/air (Koa) model:  1.74E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.69E-007 
       Octanol/air (Koa) model:  1.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9751 E-12 cm3/molecule-sec
      Half-Life =     1.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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: 0.61 (expkow database)

 Volatilization from Water:
    Henry LC:  9.06E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      56.51  hours   (2.355 days)
    Half-Life from Model Lake :      688.7  hours   (28.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            26.7         1000       
   Water     45.7            360          1000       
   Soil      51              720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 338 hr

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Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.78
Metalloenzymes	ADA, adenosine deaminase	1stw	0.35
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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2-Butan(²H)ol

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2-Butan(2H)ol