InChI=1/C2H6FO3P/c1-5-7(3,4)6-2/h1-2H3

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Search term: XCTATYNREGBPBO-UHFFFAOYAL
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Inherent Properties, Identifiers and References

ChemSpider ID:	72304
Empirical Formula:	C₂H₆FO₃P
Molecular Weight:	128.0394
Nominal Mass:	128 Da
Average Mass:	128.0394 Da
Monoisotopic Mass:	128.003858 Da

Systematic Name:

(fluoro-methoxy-phosphoryl)oxymethane

SMILES:

FP(=O)(OC)OC

InChI:

InChI=1/C2H6FO3P/c1-5-7(3,4)6-2/h1-2H3

InChIKey:

XCTATYNREGBPBO-UHFFFAOYAL

Std. InChI:

InChI=1S/C2H6FO3P/c1-5-7(3,4)6-2/h1-2H3

Std. InChIKey:

XCTATYNREGBPBO-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

Dimethyl phosphorofluoridate

phosphorofluoridic acid, dimethyl ester

4-01-00-01260 (Beilstein Handbook Reference) [Beilstein]

5954-50-7 [RN]

Dimethyl fluorophosphate

Dimethylfluorfosfat [Czech]

Fluophosphoric acid, dimethyl ester

PF-1

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:	-0.59	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.59	ACD/LogD (pH 7.4):	-0.59
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	11.41	ACD/KOC (pH 7.4):	11.41
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	45.34 Å²
Index of Refraction:	1.341	Molar Refractivity:	21.84 cm³
Molar Volume:	103.8 cm³	Polarizability:	8.65 10^-24cm³
Surface Tension:	25.1 dyne/cm	Density:	1.232 g/cm³
Flash Point:	13.8 °C	Enthalpy of Vaporization:	32.46 kJ/mol
Boiling Point:	99.3 °C at 760 mmHg	Vapour Pressure:	44.3 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.605e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.346E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.7668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9162  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3494
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  1.15E+003 Pa (8.6 mm Hg)
  Log Koa (Koawin est  ): 3.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-009 
       Octanol/air (Koa) model:  1.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.45E-008 
       Mackay model           :  2.09E-007 
       Octanol/air (Koa) model:  9.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5760 E-12 cm3/molecule-sec
      Half-Life =     1.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.848
      Log Koc:  0.585 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      638.2  hours   (26.59 days)
    Half-Life from Model Lake :       7057  hours   (294 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.55            46           1000       
   Water     46              360          1000       
   Soil      50.4            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 368 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 1, 0, 3, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	TK, thymidine kinase	1kim	0.84
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.11
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.09
Kinases	EGFr, epidermal growth factor receptor	1m17	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ADA, adenosine deaminase	1stw	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00