InChI=1/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

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Search term: SCKHCCSZFPSHGR-UHFFFAOYAF
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Inherent Properties, Identifiers and References

ChemSpider ID:	16569
Empirical Formula:	C₉H₁₀NO₃PS
Molecular Weight:	243.2194
Nominal Mass:	243 Da
Average Mass:	243.2194 Da
Monoisotopic Mass:	243.011899 Da

Systematic Name:

4-dimethoxyphosphinothioyloxybenzonitrile

SMILES:

S=P(Oc1ccc(C#N)cc1)(OC)OC

InChI:

InChI=1/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

InChIKey:

SCKHCCSZFPSHGR-UHFFFAOYAF

Std. InChI:

InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

Std. InChIKey:

SCKHCCSZFPSHGR-UHFFFAOYSA-N

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Names and Synonyms

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

May & baker S 4084

O-(4-cyanophenyl) O,O-dimethyl phosphorothioate

O-(4-Cyanphenyl)-O,O-dimethylthiophosphat

O,O-Dimethyl O-(4-Cyanophenyl) Phosphorothioate

Phosphorothioic Acid O-(4-Cyanophenyl) O,O-Dimethyl Ester

Phosphorothioic Acid O,O-Dimethyl Ester O-Ester with p-Hydroxybenzonitrile

phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester

Sunitomo S 4084

Thiophosphate de O-(4-cyanophényle) et de O,O-diméthyle

(O-p-Cyanophenyl-O,O-dimethylphosphorothioate)

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Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	2.71	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.71	ACD/LogD (pH 7.4):	2.71
ACD/BCF (pH 5.5):	68.02	ACD/BCF (pH 7.4):	68.02
ACD/KOC (pH 5.5):	713.52	ACD/KOC (pH 7.4):	713.52
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	93.38 Å²
Index of Refraction:	1.554	Molar Refractivity:	59.53 cm³
Molar Volume:	185.7 cm³	Polarizability:	23.6 10^-24cm³
Surface Tension:	54.7 dyne/cm	Density:	1.3 g/cm³
Flash Point:	148.7 °C	Enthalpy of Vaporization:	56.41 kJ/mol
Boiling Point:	322.3 °C at 760 mmHg	Vapour Pressure:	0.000282 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.48
    Log Kow (Exper. database match) =  2.71
       Exper. Ref:  DeBruijn,J & Hermens,J (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
    MP  (exp database):  14.5 deg C
    BP  (exp database):  119-120 @ 0.09 mm Hg deg C
    VP  (exp database):  7.88E-04 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.92
       log Kow used: 2.71 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  46 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.076 mg/L
    Wat Sol (Exper. database match) =  46.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.48E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (exp database)
  Log Kaw used:  -3.650  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2527
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8970  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2486
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8222
 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):  0.105 Pa (0.000788 mm Hg)
  Log Koa (Koawin est  ): 6.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  5.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  4.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2141 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269
      Log Koc:  2.430 

 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 = 1.387 (BCF = 24.36)
       log Kow used: 2.71 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      168.2  hours   (7.009 days)
    Half-Life from Model Lake :       1966  hours   (81.91 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.74  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           4.33         1000       
   Water     21.1            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.259           8.1e+003     0          
     Persistence Time: 958 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0, 4, 6, 4, 6, 0, 0, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.04
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00