ChemSpider | 2-cyanoethanethioamide

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

Data supplied by datasources and users.

predicted physchem properties
- logP: -1.137000000000000e+000
- logP: -1.137000000000000e+000

experimental physchem properties
- Melting Point: 121-123
miscellaneous
- Safety: DANGER: POISON, causes cyanosis; skin, eye, lung irritation

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

ACD/LogP:	-0.78±0.26	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.78	ACD/LogD (pH 7.4):	-0.78
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	8.92	ACD/KOC (pH 7.4):	8.92
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	81.9 Å²
Index of Refraction:	1.581	Molar Refractivity:	26.7±0.3 cm³
Molar Volume:	80.1±3.0 cm³	Polarizability:	10.6±0.5 10^-24cm³
Surface Tension:	74.6±3.0 dyne/cm	Density:	1.3±0.1 g/cm³
Flash Point:	113.4±27.9 °C	Enthalpy of Vaporization:	50.2±3.0 kJ/mol
Boiling Point:	264.0±42.0 °C at 760 mmHg	Vapour Pressure:	0.0±0.5 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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0696  (Modified Grain method)
    Subcooled liquid VP: 0.0911 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):  1.085e+005
       log Kow used: -1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3899e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.452E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -6.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2170
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8413  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8435  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6619
   Biowin6 (MITI Non-Linear Model):   0.7657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2942
 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):  12.1 Pa (0.0911 mm Hg)
  Log Koa (Koawin est  ): 5.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-007 
       Octanol/air (Koa) model:  3.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.92E-006 
       Mackay model           :  1.98E-005 
       Octanol/air (Koa) model:  2.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2183 E-12 cm3/molecule-sec
      Half-Life =    49.002 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.879
      Log Koc:  0.274 

 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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.194E+005  hours   (9143 days)
    Half-Life from Model Lake : 2.394E+006  hours   (9.975E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0627          1.18e+003    1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	1.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.99
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.99
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.98
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.95
Kinases	SRC, tyrosine kinase SRC	2src	0.94
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.93
Kinases	HSP90, human heat shock protein 90	1uy6	0.93
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.80
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.66
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.56
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.09
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.09
Other Enzymes	HIVPR, HIV protease	1hpx	0.08
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00

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2-cyanoethanethioamide

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