InChI=1/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

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Search term: LVDKZNITIUWNER-UHFFFAOYAZ
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Inherent Properties, Identifiers and References

ChemSpider ID:	2356
Empirical Formula:	C₃H₆BrNO₄
Molecular Weight:	199.988
Nominal Mass:	199 Da
Average Mass:	199.988 Da
Monoisotopic Mass:	198.948013 Da

Systematic Name:

2-bromo-2-nitro-propane-1,3-diol

SMILES:

[O-][N+](=O)C(Br)(CO)CO

InChI:

InChI=1/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

InChIKey:

LVDKZNITIUWNER-UHFFFAOYAZ

Std. InChI:

InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

Std. InChIKey:

LVDKZNITIUWNER-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: ca 130

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Flash Point: 167(332F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

miscellaneous

Safety: DANGER: FLAMMABLE, irritates skin and eyes

See Chemical Safety

Names and Synonyms

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

1,3-propanediol, 2-bromo-2-nitro-

2-Brom-2-nitro-1,3-propandiol

2-Brom-2-nitropropan-1,3-diol

2-Bromo-2-nitropropane-1,3-diol

b-Bromo-b-nitrotrimethyleneglycol

1, 3-Propanediol, 2-bromo-2-nitro-

133248-96-1 [RN]

200-143-0 [EINECS/ELINCS]

2-Bromo-2-nitro-1, 3-propanediol

2-Bromo-2-nitro-1,3-propanediol

More...

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:	1.72	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.72	ACD/LogD (pH 7.4):	1.72
ACD/BCF (pH 5.5):	11.97	ACD/BCF (pH 7.4):	11.97
ACD/KOC (pH 5.5):	205.78	ACD/KOC (pH 7.4):	205.77
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	5	Polar Surface Area:	64.28 Å²
Index of Refraction:	1.574	Molar Refractivity:	32.73 cm³
Molar Volume:	99 cm³	Polarizability:	12.97 10^-24cm³
Surface Tension:	74.1 dyne/cm	Density:	2.018 g/cm³
Flash Point:	170.3 °C	Enthalpy of Vaporization:	69.86 kJ/mol
Boiling Point:	358 °C at 760 mmHg	Vapour Pressure:	1.45E-06 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-006  (Modified Grain method)
    MP  (exp database):  131.5 deg C
    VP  (exp database):  1.26E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000142 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.285e+004
       log Kow used: -0.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+005 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  250000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.33E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.537E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -9.265  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7397
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8940  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7026
   Biowin6 (MITI Non-Linear Model):   0.3687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1784
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 8.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.00821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3253 E-12 cm3/molecule-sec
      Half-Life =     8.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.225E+007  hours   (2.594E+006 days)
    Half-Life from Model Lake : 6.791E+008  hours   (2.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000323        194          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 2, 4, 0, 0, 4, 0, 0, 3, 0, 0, 0, 3, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.82
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.24
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.16
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Serine Proteases	Thrombin	1ba8	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00